-
1
-
-
84951611845
-
Computer prediction of chemical reactivity-The ultimate SAR
-
In: US Environmental Protection Agency CfERI, editor,, Cincinnati, OH
-
Karickhoff SW, Carreira LA, Melton C, McDaniel VK, Vellino AN, Nute DE. Computer prediction of chemical reactivity-The ultimate SAR. In: US Environmental Protection Agency CfERI, editor, Environmental research brief EPA/600/ M-89/017. Cincinnati, OH, 1989.
-
(1989)
Environmental research brief EPA/600/M-89/017
-
-
Karickhoff, S.W.1
Carreira, L.A.2
Melton, C.3
McDaniel, V.K.4
Vellino, A.N.5
Nute, D.E.6
-
2
-
-
0037362041
-
Cheminformatics analysis of organic substituents: Identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups
-
Ertl P. Cheminformatics analysis of organic substituents: Identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups. J Chem Inf Comput Sci 2003;43:374-80.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 374-380
-
-
Ertl, P.1
-
3
-
-
0010788382
-
Lectures on experimental and practical medicine
-
Richardson BJ. Lectures on experimental and practical medicine. Med Times Gaz 1868;2:703.
-
(1868)
Med Times Gaz
, Issue.2
, pp. 703
-
-
Richardson, B.J.1
-
4
-
-
0037374498
-
The price of innovation: New estimates of drug development costs
-
DiMasi JA, Hansen RW, Grabowski HG. The price of innovation: New estimates of drug development costs. J Health Econ 2003;22:151-85.
-
(2003)
J Health Econ
, vol.22
, pp. 151-185
-
-
DiMasi, J.A.1
Hansen, R.W.2
Grabowski, H.G.3
-
5
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 2001;46:3-26.
-
(2001)
Adv Drug Deliv Rev
, vol.46
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
6
-
-
0345732338
-
Physical and molecular properties of agrochemicals: An analysis of screen inputs, hits, leads, and products
-
Clarke ED, Delaney JS. Physical and molecular properties of agrochemicals: An analysis of screen inputs, hits, leads, and products. Chimia 2003;57:731-4.
-
(2003)
Chimia
, vol.57
, pp. 731-734
-
-
Clarke, E.D.1
Delaney, J.S.2
-
7
-
-
0001158366
-
Die Berechnung der Wasserstoffzahl des Blutes aus der freien und gebunden Kohlensäure desselben, und die Sauerstoffbindung des Blutes als Funktion der Wasserstoffzahl
-
Hasselbalch KA. Die Berechnung der Wasserstoffzahl des Blutes aus der freien und gebunden Kohlensäure desselben, und die Sauerstoffbindung des Blutes als Funktion der Wasserstoffzahl. Die Biochem Z 1916;78.
-
(1916)
Die Biochem Z
, pp. 78
-
-
Hasselbalch, K.A.1
-
8
-
-
84891583728
-
Absorption and drug development: Solubility, permeability and charge state
-
Hoboken, NJ: Wiley-Interscience
-
Avdeef A. Absorption and drug development: Solubility, permeability and charge state. Hoboken, NJ: Wiley-Interscience, 2003.
-
(2003)
-
-
Avdeef, A.1
-
9
-
-
3242717497
-
Accuracy of calculated pH-dependent aqueous drug solubility
-
Bergstrom CA, Luthman K, Artursson P. Accuracy of calculated pH-dependent aqueous drug solubility. Eur J Pharm Sci 2004;22:387-98.
-
(2004)
Eur J Pharm Sci
, vol.22
, pp. 387-398
-
-
Bergstrom, C.A.1
Luthman, K.2
Artursson, P.3
-
10
-
-
0017158036
-
Enhancement of solubility of drug salts by hydrophilic counterions: Properties of organic salts of an antimalarial drug
-
Agharkar S, Lindenbaum S, Higuchi T. Enhancement of solubility of drug salts by hydrophilic counterions: Properties of organic salts of an antimalarial drug. J Pharm Sci 1976;65:747-9.
-
(1976)
J Pharm Sci
, vol.65
, pp. 747-749
-
-
Agharkar, S.1
Lindenbaum, S.2
Higuchi, T.3
-
11
-
-
8844239186
-
Physicochemical approaches to enhancing oral absorption
-
Crowley PJ, Martini LG. Physicochemical approaches to enhancing oral absorption. Pharm Technol Eur 2004;16:18-27.
-
(2004)
Pharm Technol Eur
, vol.16
, pp. 18-27
-
-
Crowley, P.J.1
Martini, L.G.2
-
12
-
-
84956632541
-
Predicting the Intestinal Solubility of Porly Soluble Drugs
-
In: Testa B, Krämer SD, Wunderli-Allenspach H, Folkers G, editors,, Zürich and Weinheim: Verlag Helvetica Chimica Acta and Wiley-VCH
-
Glomme A, März A, Dressman JB. Predicting the Intestinal Solubility of Porly Soluble Drugs. In: Testa B, Krämer SD, Wunderli-Allenspach H, Folkers G, editors, Pharmacokinetics profiling in drug research. Zürich and Weinheim: Verlag Helvetica Chimica Acta and Wiley-VCH, 2006. p. 259-80.
-
(2006)
Pharmacokinetics profiling in drug research
, pp. 259-280
-
-
Glomme, A.1
März, A.2
Dressman, J.B.3
-
13
-
-
0036809320
-
Physicochemical profiling in drug research: A brief survey of the state-of-the-art of experimental techniques
-
Avdeef A, Testa B. Physicochemical profiling in drug research: A brief survey of the state-of-the-art of experimental techniques. Cell Mol Life Sci 2002;59:1681-9.
-
(2002)
Cell Mol Life Sci
, vol.59
, pp. 1681-1689
-
-
Avdeef, A.1
Testa, B.2
-
14
-
-
84889625395
-
-
The Physical Properties Database (PHYSPROP) is a trademark of Syracuse Research Corporation
-
The Physical Properties Database (PHYSPROP) is a trademark of Syracuse Research Corporation .
-
-
-
-
15
-
-
85055802162
-
Handbook of aqueous solubility data
-
Boca Raton: CRC Press
-
Yalkowsky SH, He Y. Handbook of aqueous solubility data. Boca Raton: CRC Press, 2003.
-
(2003)
-
-
Yalkowsky, S.H.1
He, Y.2
-
16
-
-
0000691934
-
Neural network modeling for estimation of partition coefficient based on atom-type electrotopological state indices
-
Huuskonen JJ, Livingstone DJ, Tetko IV. Neural network modeling for estimation of partition coefficient based on atom-type electrotopological state indices. J Chem Inf Comput Sci 2000;40:947-55.
-
(2000)
J Chem Inf Comput Sci
, vol.40
, pp. 947-955
-
-
Huuskonen, J.J.1
Livingstone, D.J.2
Tetko, I.V.3
-
18
-
-
0037361981
-
Prediction of aqueous solubility of organic compounds based on a 3D structure representation
-
Yan A, Gasteiger J. Prediction of aqueous solubility of organic compounds based on a 3D structure representation. J Chem Inf Comput Sci 2003;43:429-34.
-
(2003)
J Chem Inf Comput Sci
, vol.43
, pp. 429-434
-
-
Yan, A.1
Gasteiger, J.2
-
19
-
-
0347717608
-
In silico prediction of aqueous solubility, human plasma protein binding and volume of distribution of compounds from calculated p Ka and AlogP98 values
-
Lobell M, Sivarajah V. In silico prediction of aqueous solubility, human plasma protein binding and volume of distribution of compounds from calculated p Ka and AlogP98 values. Mol Divers 2003;7:69-87.
-
(2003)
Mol Divers
, vol.7
, pp. 69-87
-
-
Lobell, M.1
Sivarajah, V.2
-
20
-
-
4043112686
-
Global and local computational models for aqueous solubility prediction of drug-like molecules
-
Bergstrom CA, Wassvik CM, Norinder U, Luthman K, Artursson P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J Chem Inf Comput Sci 2004;44:1477-88.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 1477-1488
-
-
Bergstrom, C.A.1
Wassvik, C.M.2
Norinder, U.3
Luthman, K.4
Artursson, P.5
-
21
-
-
0001011568
-
QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients
-
Katritzky AR, Wang YL, Sild S, Tamm T, Karelson M. QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients. J Chem Inf Comput Sci 1998;38:720-5.
-
(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 720-725
-
-
Katritzky, A.R.1
Wang, Y.L.2
Sild, S.3
Tamm, T.4
Karelson, M.5
-
22
-
-
33645466603
-
In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions
-
Balakin KV, Savchuk NP, Tetko IV. In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions. Curr Med Chem 2006;13:223-41.
-
(2006)
Curr Med Chem
, vol.13
, pp. 223-241
-
-
Balakin, K.V.1
Savchuk, N.P.2
Tetko, I.V.3
-
23
-
-
84981833887
-
A Simple correlation between water solubility and structure of hydrocarbons and halohydrocarbons
-
Irmann F. A Simple correlation between water solubility and structure of hydrocarbons and halohydrocarbons. Chem Ing Tech 1965;37:789-98.
-
(1965)
Chem Ing Tech
, vol.37
, pp. 789-798
-
-
Irmann, F.1
-
24
-
-
0022889696
-
A method for calculation of aqueous solubility of organic compounds using new fragment solubility constants
-
Wakita K, Yoshimoto M, Miyamoto S, Watanabe H. A method for calculation of aqueous solubility of organic compounds using new fragment solubility constants. Chem Pharm Bull 1986;34:4663-81.
-
(1986)
Chem Pharm Bull
, vol.34
, pp. 4663-4681
-
-
Wakita, K.1
Yoshimoto, M.2
Miyamoto, S.3
Watanabe, H.4
-
25
-
-
0024679712
-
Prediction of aqueous solubility of organic chemicals based on molecular structure: 2. Application to PNAs, PCBs, PCDDs, etc
-
Nirmalakhandan NN, Speece RE. Prediction of aqueous solubility of organic chemicals based on molecular structure: 2. Application to PNAs, PCBs, PCDDs, etc. Environ Sci Technol 1989;23:708-13.
-
(1989)
Environ Sci Technol
, vol.23
, pp. 708-713
-
-
Nirmalakhandan, N.N.1
Speece, R.E.2
-
26
-
-
0026147366
-
Development of an automatic estimation system for both the partition coefficient and aqueous solubility
-
Suzuki T. Development of an automatic estimation system for both the partition coefficient and aqueous solubility. J Comput Aided Mol Des 1991;5:149-66.
-
(1991)
J Comput Aided Mol Des
, vol.5
, pp. 149-166
-
-
Suzuki, T.1
-
27
-
-
0028990049
-
Group contribution methods to estimate water solubility of organic chemicals
-
Kühne R, Ebert R-U, Kleint F, Scmidt G, Schuurmann G. Group contribution methods to estimate water solubility of organic chemicals. Chemosphere 1995;30:2061-77.
-
(1995)
Chemosphere
, vol.30
, pp. 2061-2077
-
-
Kühne, R.1
Ebert, R.-U.2
Kleint, F.3
Scmidt, G.4
Schuurmann, G.5
-
28
-
-
0001085722
-
The linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids
-
Hansch C, Quinlan JE, Lawrence GL. The linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids. J Org Chem 1968;33:347-50.
-
(1968)
J Org Chem
, vol.33
, pp. 347-350
-
-
Hansch, C.1
Quinlan, J.E.2
Lawrence, G.L.3
-
29
-
-
0019166075
-
Solubility and partitioning: I. Solubility of nonelectrolytes in water
-
Yalkowsky SH, Valvani SC. Solubility and partitioning: I. Solubility of nonelectrolytes in water. J Pharm Sci 1980;69:912-22.
-
(1980)
J Pharm Sci
, vol.69
, pp. 912-922
-
-
Yalkowsky, S.H.1
Valvani, S.C.2
-
30
-
-
0020599769
-
Solubility and partitioning: VI. Octanol solubility and octanol-water partition coefficients
-
Yalkowsky SH, Valvani SC, Roseman TJ. Solubility and partitioning: VI. Octanol solubility and octanol-water partition coefficients. J Pharm Sci 1983;72:866-70.
-
(1983)
J Pharm Sci
, vol.72
, pp. 866-870
-
-
Yalkowsky, S.H.1
Valvani, S.C.2
Roseman, T.J.3
-
31
-
-
0035138216
-
Estimation of the aqueous solubility: I. Application to organic nonelectrolytes
-
Jain N, Yalkowsky SH. Estimation of the aqueous solubility: I. Application to organic nonelectrolytes. J Pharm Sci 2001;90:234-52.
-
(2001)
J Pharm Sci
, vol.90
, pp. 234-252
-
-
Jain, N.1
Yalkowsky, S.H.2
-
32
-
-
13544270908
-
Predicting aqueous solubility from structure
-
Delaney JS. Predicting aqueous solubility from structure. Drug Discov Today 2005;10:289-95.
-
(2005)
Drug Discov Today
, vol.10
, pp. 289-295
-
-
Delaney, J.S.1
-
33
-
-
0033815655
-
Estimating log P with atom/fragments and water solubility with log P
-
Meylan WM, Howard PH. Estimating log P with atom/fragments and water solubility with log P. Perspect Drug Discov Des 2000;19:67-84.
-
(2000)
Perspect Drug Discov Des
, vol.19
, pp. 67-84
-
-
Meylan, W.M.1
Howard, P.H.2
-
34
-
-
0032841864
-
The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship
-
Abraham MH, Le J. The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship. J Pharm Sci 1999;88:868-80.
-
(1999)
J Pharm Sci
, vol.88
, pp. 868-880
-
-
Abraham, M.H.1
Le, J.2
-
35
-
-
0031828087
-
The hydrophobic effect. 2. Relative importance of the hydrophobic effect on the solubility of hydrophobes and pharmaceuticals in H-bonded solvents
-
Ruelle P, Kesselring UW. The hydrophobic effect. 2. Relative importance of the hydrophobic effect on the solubility of hydrophobes and pharmaceuticals in H-bonded solvents. J Pharm Sci 1998;87:998-1014.
-
(1998)
J Pharm Sci
, vol.87
, pp. 998-1014
-
-
Ruelle, P.1
Kesselring, U.W.2
-
36
-
-
9744242745
-
Prediction of the solubility, activity coefficient and liquid/liquid partition coefficient of organic compounds
-
Hilal SH, Karickhoff SW, Carreira LA. Prediction of the solubility, activity coefficient and liquid/liquid partition coefficient of organic compounds. QSAR Combin Sci 2004;23:709-20.
-
(2004)
QSAR Combin Sci
, vol.23
, pp. 709-720
-
-
Hilal, S.H.1
Karickhoff, S.W.2
Carreira, L.A.3
-
37
-
-
0042767582
-
Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances
-
Thompson JD, Cramer CJ, Truhlar DG. Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances. J Chem Phys 2003;119:1661-70.
-
(2003)
J Chem Phys
, vol.119
, pp. 1661-1670
-
-
Thompson, J.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
38
-
-
0021411328
-
Aqueous solubilities, octanol/water partition coefficients, and entropies of melting of chlorinated benzenes and biphenyls
-
Miller MM, Ghodbane S, Wasik SP, Tewari YB, Martire DE. Aqueous solubilities, octanol/water partition coefficients, and entropies of melting of chlorinated benzenes and biphenyls. J Chem Eng Data 1984;29:184-90.
-
(1984)
J Chem Eng Data
, vol.29
, pp. 184-190
-
-
Miller, M.M.1
Ghodbane, S.2
Wasik, S.P.3
Tewari, Y.B.4
Martire, D.E.5
-
39
-
-
0000647652
-
Water solubility data for 151 hydrocarbons
-
Yaws CL, Xiang P, Xiaoyin L. Water solubility data for 151 hydrocarbons. Chem Eng 1993;100:108.
-
(1993)
Chem Eng
, vol.100
, pp. 108
-
-
Yaws, C.L.1
Xiang, P.2
Xiaoyin, L.3
-
40
-
-
0002175587
-
Estimation of molecular linear free energy relationship descriptors by a group contribution approach: 2. Prediction of partition coefficients
-
Platts JA, Abraham MH, Butina D, Hersey A. Estimation of molecular linear free energy relationship descriptors by a group contribution approach: 2. Prediction of partition coefficients. J Chem Inf Comput Sci 2000;40:71-80.
-
(2000)
J Chem Inf Comput Sci
, vol.40
, pp. 71-80
-
-
Platts, J.A.1
Abraham, M.H.2
Butina, D.3
Hersey, A.4
-
41
-
-
0000381930
-
Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: An analysis of ALOGP and CLOGP methods
-
Ghose AK, Viswanadhan VN, Wendoloski JJ. Prediction of hydrophobic (lipophilic) properties of small organic molecules using fragmental methods: An analysis of ALOGP and CLOGP methods. J Phys Chem A 1998;102:3762-72.
-
(1998)
J Phys Chem A
, vol.102
, pp. 3762-3772
-
-
Ghose, A.K.1
Viswanadhan, V.N.2
Wendoloski, J.J.3
-
42
-
-
84889614670
-
Advances in the in-silico prediction of aqueous solubility from structure
-
Cerius2 User Group Meeting. Cerep, Paris
-
Lobell M. Advances in the in-silico prediction of aqueous solubility from structure. Cerius2 User Group Meeting. Cerep, Paris, 2001.
-
(2001)
-
-
Lobell, M.1
-
43
-
-
0035470269
-
Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices
-
Tetko IV, Tanchuk VY, Villa AE. Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices. J Chem Inf Comput Sci 2001;41:1407-21.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 1407-1421
-
-
Tetko, I.V.1
Tanchuk, V.Y.2
Villa, A.E.3
-
44
-
-
33846891907
-
In silico prediction of aqueous solubility
-
Dearden JC. In silico prediction of aqueous solubility. Expert Opin Drug Discov 2006;1:31-52.
-
(2006)
Expert Opin Drug Discov
, vol.1
, pp. 31-52
-
-
Dearden, J.C.1
-
45
-
-
0034608316
-
Prediction of drug solubility from Monte Carlo simulations
-
Jorgensen WL, Duffy EM. Prediction of drug solubility from Monte Carlo simulations. Bioorg Med Chem Lett 2000;10:1155-8.
-
(2000)
Bioorg Med Chem Lett
, vol.10
, pp. 1155-1158
-
-
Jorgensen, W.L.1
Duffy, E.M.2
-
46
-
-
0037204544
-
Prediction of drug solubility from structure
-
Jorgensen WL, Duffy EM. Prediction of drug solubility from structure. Adv Drug Deliv Rev 2002;54:355-66.
-
(2002)
Adv Drug Deliv Rev
, vol.54
, pp. 355-366
-
-
Jorgensen, W.L.1
Duffy, E.M.2
-
47
-
-
0037196325
-
Prediction of aqueous solubility of drugs and pesticides with COSMO-RS
-
Klamt A, Eckert F, Hornig M, Beck ME, Burger T. Prediction of aqueous solubility of drugs and pesticides with COSMO-RS. J Comput Chem 2002;23:275-81.
-
(2002)
J Comput Chem
, vol.23
, pp. 275-281
-
-
Klamt, A.1
Eckert, F.2
Hornig, M.3
Beck, M.E.4
Burger, T.5
-
48
-
-
26944448236
-
COSMOfrag: A novel tool for high-throughput ADME property prediction and similarity screening based on quantum chemistry
-
Hornig M, Klamt A. COSMOfrag: A novel tool for high-throughput ADME property prediction and similarity screening based on quantum chemistry. J Chem Inf Model 2005;45:1169-77.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 1169-1177
-
-
Hornig, M.1
Klamt, A.2
-
49
-
-
84889621533
-
-
Molconn Z. Quincy, MA: Hall Associates Consulting
-
Molconn Z. Quincy, MA: Hall Associates Consulting.
-
-
-
-
50
-
-
84889621400
-
-
Selma. Mölndal: AstraZeneca in house software package.
-
Selma. Mölndal: AstraZeneca in house software package.
-
-
-
-
51
-
-
33646263328
-
In silico prediction of buffer solubility based on quantum-mechanical and HQSAR-and topology-based descriptors
-
Goller AH, Hennemann M, Keldenich J, Clark T. In silico prediction of buffer solubility based on quantum-mechanical and HQSAR-and topology-based descriptors. J Chem Inf Model 2006;46:648-58.
-
(2006)
J Chem Inf Model
, vol.46
, pp. 648-658
-
-
Goller, A.H.1
Hennemann, M.2
Keldenich, J.3
Clark, T.4
-
52
-
-
0004100524
-
Molecular structure description: The electrotopological state
-
London: Academic Press
-
Kier LB, Hall LH. Molecular structure description: The electrotopological state. London: Academic Press, 1999.
-
(1999)
-
-
Kier, L.B.1
Hall, L.H.2
-
53
-
-
0025155575
-
An electrotopological-state index for atoms in molecules
-
Kier LB, Hall LH. An electrotopological-state index for atoms in molecules. Pharml Res 1990;7:801-7.
-
(1990)
Pharml Res
, vol.7
, pp. 801-807
-
-
Kier, L.B.1
Hall, L.H.2
-
54
-
-
0036557849
-
Neural network studies: 4. Introduction to associative neural networks
-
Tetko IV. Neural network studies: 4. Introduction to associative neural networks. J Chem Inf Comput Sci 2002;42:717-28.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 717-728
-
-
Tetko, I.V.1
-
55
-
-
6444225736
-
Prediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation
-
Votano JR, Parham M, Hall LH, Kier LB, Hall LM. Prediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation. Chem Biodiver 2004;1:1829-41.
-
(2004)
Chem Biodiver
, vol.1
, pp. 1829-1841
-
-
Votano, J.R.1
Parham, M.2
Hall, L.H.3
Kier, L.B.4
Hall, L.M.5
-
56
-
-
0041731599
-
Prediction of aqueous solubility of a diverse set of compounds using quantitative structure-property relationships
-
Cheng A, Merz KM, Jr. Prediction of aqueous solubility of a diverse set of compounds using quantitative structure-property relationships. J Med Chem 2003;46:3572-80.
-
(2003)
J Med Chem
, vol.46
, pp. 3572-3580
-
-
Cheng, A.1
Merz Jr., K.M.2
-
57
-
-
0347419177
-
Prediction of aqueous solubility of organic compounds by topological descriptors
-
Yan AX, Gasteiger J. Prediction of aqueous solubility of organic compounds by topological descriptors. QSAR Combin Sci 2003;22:821-9.
-
(2003)
QSAR Combin Sci
, vol.22
, pp. 821-829
-
-
Yan, A.X.1
Gasteiger, J.2
-
58
-
-
4344667602
-
Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods
-
Yan A, Gasteiger J, Krug M, Anzali S. Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods. J Comput Aided Mol Des 2004;18:75-87.
-
(2004)
J Comput Aided Mol Des
, vol.18
, pp. 75-87
-
-
Yan, A.1
Gasteiger, J.2
Krug, M.3
Anzali, S.4
-
59
-
-
0043235835
-
Prediction of physicochemical properties based on neural network modelling
-
Taskinen J, Yliruusi J. Prediction of physicochemical properties based on neural network modelling. Adv Drug Deliv Rev 2003;55:1163-83.
-
(2003)
Adv Drug Deliv Rev
, vol.55
, pp. 1163-1183
-
-
Taskinen, J.1
Yliruusi, J.2
-
60
-
-
0001589342
-
Über die osmotischen Eigenschaften der Zelle in ihrer Bedeutung für die Toxikologie und Pharmakologie
-
Overton E. Über die osmotischen Eigenschaften der Zelle in ihrer Bedeutung für die Toxikologie und Pharmakologie. Z Phys Chem 1897;22:189-209.
-
(1897)
Z Phys Chem
, vol.22
, pp. 189-209
-
-
Overton, E.1
-
61
-
-
0010243675
-
Lipoidtheorie der Narkose
-
Meyer H. Lipoidtheorie der Narkose. Arch Exp Path Pharm 1899;42:109-18.
-
(1899)
Arch Exp Path Pharm
, vol.42
, pp. 109-118
-
-
Meyer, H.1
-
63
-
-
0019305068
-
Effects of different buffer species on partition coefficients of drugs used in quantitative structure-activity relationships
-
Wang PH, Lien EJ. Effects of different buffer species on partition coefficients of drugs used in quantitative structure-activity relationships. J Pharm Sci 1980;69:662-8.
-
(1980)
J Pharm Sci
, vol.69
, pp. 662-668
-
-
Wang, P.H.1
Lien, E.J.2
-
64
-
-
0003452899
-
Hydrophobic, electronic, and steric constants
-
Washington, DC: American Chemical Society
-
Hansch C, Leo A, Hoekman D. Hydrophobic, electronic, and steric constants. Washington, DC: American Chemical Society, 1995.
-
(1995)
-
-
Hansch, C.1
Leo, A.2
Hoekman, D.3
-
65
-
-
0034108841
-
Calculating log P(oct) with no missing fragments: The problem of estimating new interaction parameters
-
Leo AJ, Hoekman D. Calculating log P(oct) with no missing fragments: The problem of estimating new interaction parameters. Perspect Drug Discov Des 2000;18:19-38.
-
(2000)
Perspect Drug Discov Des
, vol.18
, pp. 19-38
-
-
Leo, A.J.1
Hoekman, D.2
-
66
-
-
24544469216
-
oct from structures
-
oct from structures. Chem Rev 1993;93:1281-306.
-
(1993)
Chem Rev
, vol.93
, pp. 1281-1306
-
-
Leo, A.J.1
-
67
-
-
0035913059
-
ElogD(oct): A tool for lipophilic-ity determination in drug discovery. 2. Basic and neutral compounds
-
Lombardo F, Shalaeva MY, Tupper KA, Gao F. ElogD(oct): A tool for lipophilic-ity determination in drug discovery. 2. Basic and neutral compounds. J Med Chem 2001;44:2490-7.
-
(2001)
J Med Chem
, vol.44
, pp. 2490-2497
-
-
Lombardo, F.1
Shalaeva, M.Y.2
Tupper, K.A.3
Gao, F.4
-
68
-
-
0034729673
-
QSAR model for drug human oral bioavailability
-
Yoshida F, Topliss JG. QSAR model for drug human oral bioavailability. J Med Chem 2000;43:2575-85.
-
(2000)
J Med Chem
, vol.43
, pp. 2575-2585
-
-
Yoshida, F.1
Topliss, J.G.2
-
69
-
-
0027982335
-
Hydrogen bonding: 32. An analysis of water-octanol and water-alkane partitioning and the delta log P parameter of seiler
-
Abraham MH, Chadha HS, Whiting GS, Mitchell RC. Hydrogen bonding: 32. An analysis of water-octanol and water-alkane partitioning and the delta log P parameter of seiler. J Pharm Sci 1994;83:1085-100.
-
(1994)
J Pharm Sci
, vol.83
, pp. 1085-1100
-
-
Abraham, M.H.1
Chadha, H.S.2
Whiting, G.S.3
Mitchell, R.C.4
-
70
-
-
0036589082
-
SLIPPER-2001-Software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity
-
Raevsky OA, Trepalin SV, Trepalina HP, Gerasimenko VA, Raevskaja OE. SLIPPER-2001-Software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity. J Chem Inf Comput Sci 2002;42:540-9.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 540-549
-
-
Raevsky, O.A.1
Trepalin, S.V.2
Trepalina, H.P.3
Gerasimenko, V.A.4
Raevskaja, O.E.5
-
71
-
-
0041977172
-
Prediction of the vapor pressure boiling point, heat of vaporization and diffusion coefficient of organic compounds
-
Hilal SH, Karickhoff SW, Carreira LA. Prediction of the vapor pressure boiling point, heat of vaporization and diffusion coefficient of organic compounds. QSAR Combin Sci 2003;22:565-74.
-
(2003)
QSAR Combin Sci
, vol.22
, pp. 565-574
-
-
Hilal, S.H.1
Karickhoff, S.W.2
Carreira, L.A.3
-
72
-
-
0000482925
-
Universal model based on the mobile order and disorder theory for predicting lipophilicity and partition coefficients in all mutually immiscible two-phase liquid systems
-
Ruelle P. Universal model based on the mobile order and disorder theory for predicting lipophilicity and partition coefficients in all mutually immiscible two-phase liquid systems. J Chem Inf Comput Sci 2000;40:681-700.
-
(2000)
J Chem Inf Comput Sci
, vol.40
, pp. 681-700
-
-
Ruelle, P.1
-
73
-
-
0033971341
-
The n-octanol and n-hexane/water partition coefficient of environmentally relevant chemicals predicted from the mobile order and disorder (MOD) thermodynamics
-
Ruelle P. The n-octanol and n-hexane/water partition coefficient of environmentally relevant chemicals predicted from the mobile order and disorder (MOD) thermodynamics. Chemosphere 2000;40:457-512.
-
(2000)
Chemosphere
, vol.40
, pp. 457-512
-
-
Ruelle, P.1
-
75
-
-
0029585123
-
Atom/fragment contribution method for estimating octanol-water partition coefficients
-
Meylan WM, Howard PH. Atom/fragment contribution method for estimating octanol-water partition coefficients. J Pharm Sci 1995;84:83-92.
-
(1995)
J Pharm Sci
, vol.84
, pp. 83-92
-
-
Meylan, W.M.1
Howard, P.H.2
-
76
-
-
0034103896
-
The hydrophobic fragmental constant approach for calculating log P in octanol/water and aliphatic hydrocarbon/water systems
-
Mannhold R, Rekker RF. The hydrophobic fragmental constant approach for calculating log P in octanol/water and aliphatic hydrocarbon/water systems. Perspect Drug Discov Des 2000;18:1-18.
-
(2000)
Perspect Drug Discov Des
, vol.18
, pp. 1-18
-
-
Mannhold, R.1
Rekker, R.F.2
-
77
-
-
0032450868
-
The lipophilic behaviour of organic compounds: 1. An updating of the hydrophobic fragmental constant approach
-
Mannhold R, Rekker RF, Dross K, Bijloo G, de Vries G. The lipophilic behaviour of organic compounds: 1. An updating of the hydrophobic fragmental constant approach. Quant Struc-Act Rel 1998;17:517-36.
-
(1998)
Quant Struc-Act Rel
, vol.17
, pp. 517-536
-
-
Mannhold, R.1
Rekker, R.F.2
Dross, K.3
Bijloo, G.4
De Vries, G.5
-
78
-
-
0028464119
-
Computer automated log P calculations based on an extended group contribution approach
-
Klopman G, Li J-Y, Wang S, Dimayuga M. Computer automated log P calculations based on an extended group contribution approach. J Chem Inf Comput Sci 1994;34:752-81.
-
(1994)
J Chem Inf Comput Sci
, vol.34
, pp. 752-781
-
-
Klopman, G.1
Li, J.-Y.2
Wang, S.3
Dimayuga, M.4
-
79
-
-
0033810332
-
Estimating aqueous solvation and lipophilicity of small organic molecules: A comparative overview of atom/group contribution methods
-
Viswanadhan VN, Ghose AK, Wendoloski JJ. Estimating aqueous solvation and lipophilicity of small organic molecules: A comparative overview of atom/group contribution methods. Perspect Drug Discov Des 2000;19:85-98.
-
(2000)
Perspect Drug Discov Des
, vol.19
, pp. 85-98
-
-
Viswanadhan, V.N.1
Ghose, A.K.2
Wendoloski, J.J.3
-
80
-
-
0036270224
-
Fragmental methods in the design of new compounds: Applications of the Advanced Algorithm Builder
-
Japertas P, Didziapetris R, Petrauskas A. Fragmental methods in the design of new compounds: Applications of the Advanced Algorithm Builder. Quant Struct-Act Rel 2002;21:23-37.
-
(2002)
Quant Struct-Act Rel
, vol.21
, pp. 23-37
-
-
Japertas, P.1
Didziapetris, R.2
Petrauskas, A.3
-
81
-
-
1842583138
-
Fragmental methods in the analysis of biological activities of diverse compound sets
-
Japertas P, Didziapetris R, Petrauskas A. Fragmental methods in the analysis of biological activities of diverse compound sets. Mini Rev Med Chem 2003;3:797-808.
-
(2003)
Mini Rev Med Chem
, vol.3
, pp. 797-808
-
-
Japertas, P.1
Didziapetris, R.2
Petrauskas, A.3
-
82
-
-
0035055492
-
Substructure and whole molecule approaches for calculating log P
-
Mannhold R, van de Waterbeemd H. Substructure and whole molecule approaches for calculating log P. J Comput Aided Mol Des 2001;15:337-54.
-
(2001)
J Comput Aided Mol Des
, vol.15
, pp. 337-354
-
-
Mannhold, R.1
Van De Waterbeemd, H.2
-
83
-
-
0038443475
-
Substructure versus whole-molecule approaches for calculating log P
-
Mannhold R, Petrauskas A. Substructure versus whole-molecule approaches for calculating log P. QSAR Combin Sci 2003;22:466-75.
-
(2003)
QSAR Combin Sci
, vol.22
, pp. 466-475
-
-
Mannhold, R.1
Petrauskas, A.2
-
84
-
-
84890966006
-
Rule-based systems to predict lipophilicity
-
In: Testa B, van de Waterbeemd H, editors,, Amsterdam: Elsevier
-
Tetko IV, Livingstone DJ. Rule-based systems to predict lipophilicity. In: Testa B, van de Waterbeemd H, editors, Comprehensive medicinal chemistry: II. In silico tools in ADMET. Amsterdam: Elsevier, 2006;5: pp. 649-68.
-
(2006)
Comprehensive medicinal chemistry: II. In silico tools in ADMET
, vol.5
, pp. 649-668
-
-
Tetko, I.V.1
Livingstone, D.J.2
-
85
-
-
0036265450
-
Neural-network model of the lipophi-licity of organic compounds based on fragment descriptors
-
Artemenko NV, Palyulin VA, Zefirov NS. Neural-network model of the lipophi-licity of organic compounds based on fragment descriptors. Doklady Chem 2002;383:114-6.
-
(2002)
Doklady Chem
, vol.383
, pp. 114-116
-
-
Artemenko, N.V.1
Palyulin, V.A.2
Zefirov, N.S.3
-
87
-
-
0001711889
-
Substituent effects on thermochemical properties of free radicals: New substituent scales for C-centered radicals
-
Cherkasov A, Jonsson M. Substituent effects on thermochemical properties of free radicals: New substituent scales for C-centered radicals. J Chem Inf Comput Sci 1998;38:1151-6.
-
(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 1151-1156
-
-
Cherkasov, A.1
Jonsson, M.2
-
88
-
-
84958657832
-
The molecular lipophilicity potential (MLP): A new tool for log P calculations and docking, and in comparative molecular field analysis (CoMFA)
-
In: Pliska V, Testa B, van de Waterbeemd H, editors,, Weinheim: VCH
-
Carrupt P-A, Gaillard P, Billois F, Weber P, Testa B, Meyer C, et al. The molecular lipophilicity potential (MLP): A new tool for log P calculations and docking, and in comparative molecular field analysis (CoMFA). In: Pliska V, Testa B, van de Waterbeemd H, editors, Lipophilicity in drug action and toxicology. Weinheim: VCH, 1996. p. 195-217.
-
(1996)
Lipophilicity in drug action and toxicology
, pp. 195-217
-
-
Carrupt, P.-A.1
Gaillard, P.2
Billois, F.3
Weber, P.4
Testa, B.5
Meyer, C.6
-
89
-
-
0034728673
-
Prediction of properties from simulations: Free energies of solvation in hexadecane, octanol, and water
-
Duffy EM, Jorgensen WL. Prediction of properties from simulations: Free energies of solvation in hexadecane, octanol, and water. J Am Chem Soc 2000;122:2878-88.
-
(2000)
J Am Chem Soc
, vol.122
, pp. 2878-2888
-
-
Duffy, E.M.1
Jorgensen, W.L.2
-
91
-
-
0030278197
-
Assessment of n-octanol/water partition coefficient: When is the assessment reliable?
-
Gombar VK, Enslein K. Assessment of n-octanol/water partition coefficient: When is the assessment reliable? J Chem Inf Comput Sci 1996;36:1127-34.
-
(1996)
J Chem Inf Comput Sci
, vol.36
, pp. 1127-1134
-
-
Gombar, V.K.1
Enslein, K.2
-
92
-
-
0032619322
-
Reliable assessment of log P of compounds of pharmaceutical relevance
-
Gombar VK. Reliable assessment of log P of compounds of pharmaceutical relevance. SAR QSAR Environ Res 1999;10:371-80.
-
(1999)
SAR QSAR Environ Res
, vol.10
, pp. 371-380
-
-
Gombar, V.K.1
-
93
-
-
0033820007
-
Calculating partition coefficient by atom-additive method
-
Wang RX, Gao Y, Lai LH. Calculating partition coefficient by atom-additive method. Perspect Drug Discov Des 2000;19:47-66.
-
(2000)
Perspect Drug Discov Des
, vol.19
, pp. 47-66
-
-
Wang, R.X.1
Gao, Y.2
Lai, L.H.3
-
94
-
-
0036757804
-
Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program
-
Tetko IV, Tanchuk VY. Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program. J Chem Inf Comput Sci 2002;42:1136-45.
-
(2002)
J Chem Inf Comput Sci
, vol.42
, pp. 1136-1145
-
-
Tetko, I.V.1
Tanchuk, V.Y.2
-
95
-
-
18344367660
-
LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities
-
Vidal D, Thormann M, Pons M. LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities. J Chem Inf Model 2005;45:386-93.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 386-393
-
-
Vidal, D.1
Thormann, M.2
Pons, M.3
-
97
-
-
10644293897
-
Application of ALOGPS to predict 1-octanol/water distribution coefficients, log P, and log D, of AstraZeneca in-house database
-
Tetko IV, Bruneau P. Application of ALOGPS to predict 1-octanol/water distribution coefficients, log P, and log D, of AstraZeneca in-house database. J Pharm Sci 2004;93:3103-10.
-
(2004)
J Pharm Sci
, vol.93
, pp. 3103-3110
-
-
Tetko, I.V.1
Bruneau, P.2
-
98
-
-
7444258512
-
Application of ALOGPS 2.1 to predict log D distribution coefficient for Pfizer proprietary compounds
-
Tetko IV, Poda GI. Application of ALOGPS 2.1 to predict log D distribution coefficient for Pfizer proprietary compounds. J Med Chem 2004;47:5601-4.
-
(2004)
J Med Chem
, vol.47
, pp. 5601-5604
-
-
Tetko, I.V.1
Poda, G.I.2
-
99
-
-
33745821727
-
Can we estimate the accuracy of ADME-Tox predictions?
-
Tetko IV, Bruneau P, Mewes HW, Rohrer DC, Poda GI. Can we estimate the accuracy of ADME-Tox predictions? Drug Discov Today 2006;11:700-7.
-
(2006)
Drug Discov Today
, vol.11
, pp. 700-707
-
-
Tetko, I.V.1
Bruneau, P.2
Mewes, H.W.3
Rohrer, D.C.4
Poda, G.I.5
-
100
-
-
84889623861
-
Can we estimate the accuracy of ADMET predictions?
-
232th ACS National Meeting. San Francisco, CA
-
Tetko IV, Bruneau P, Mewes HW, Rohrer DC, Poda GI. Can we estimate the accuracy of ADMET predictions? 232th ACS National Meeting. San Francisco, CA, 2006.
-
(2006)
-
-
Tetko, I.V.1
Bruneau, P.2
Mewes, H.W.3
Rohrer, D.C.4
Poda, G.I.5
-
101
-
-
4644255502
-
Finding and estimating chemical property data for environmental assessment
-
Boethling RS, Howard PH, Meylan WM. Finding and estimating chemical property data for environmental assessment. Environ Toxicol Chem 2004;23:2290-308.
-
(2004)
Environ Toxicol Chem
, vol.23
, pp. 2290-2308
-
-
Boethling, R.S.1
Howard, P.H.2
Meylan, W.M.3
-
102
-
-
0026187547
-
Estimation of vapor pressure of some organic compounds
-
Mishra DS, Yalkowsky SH. Estimation of vapor pressure of some organic compounds. Ind Eng Chem Res 1991;30:1609-12.
-
(1991)
Ind Eng Chem Res
, vol.30
, pp. 1609-1612
-
-
Mishra, D.S.1
Yalkowsky, S.H.2
-
103
-
-
0003530598
-
Physical properties of molecular crystals, liquids, and gases
-
New York: Wiley
-
Bondi A. Physical properties of molecular crystals, liquids, and gases. New York: Wiley, 1968.
-
(1968)
-
-
Bondi, A.1
-
104
-
-
0020195144
-
Vapor pressure correlations for low volatility environmental chemicals
-
Mackay D, Bobra AM, Chan D, Shiu WY. Vapor pressure correlations for low volatility environmental chemicals. Environ Sci Technol 1982;16:645-9.
-
(1982)
Environ Sci Technol
, vol.16
, pp. 645-649
-
-
Mackay, D.1
Bobra, A.M.2
Chan, D.3
Shiu, W.Y.4
-
105
-
-
0031079633
-
Estimation of vapour pressures for hydrocarbons and halogenated hydrocarbons from chemical structure by a neural network
-
Kühne R, Ebert RU, Schuurmann G. Estimation of vapour pressures for hydrocarbons and halogenated hydrocarbons from chemical structure by a neural network. Chemosphere 1997;34:671-86.
-
(1997)
Chemosphere
, vol.34
, pp. 671-686
-
-
Kühne, R.1
Ebert, R.U.2
Schuurmann, G.3
-
106
-
-
49849109987
-
Thermodynamic properties of organic oxygen compounds XXV: Vapour pressures and normal boiling temperatures of aliphatic alcohols
-
Ambrose D, Sprake CHS. Thermodynamic properties of organic oxygen compounds XXV: Vapour pressures and normal boiling temperatures of aliphatic alcohols. J Chem Thermodynamics 1970;2:631-45.
-
(1970)
J Chem Thermodynamics
, vol.2
, pp. 631-645
-
-
Ambrose, D.1
Sprake, C.H.S.2
-
107
-
-
0018542567
-
Vapor pressures of heavy liquid hydrocarbons by a group-contribution method
-
Macknick AB, Prausnitz JM. Vapor pressures of heavy liquid hydrocarbons by a group-contribution method. Ind Eng Chem Fundam 1979;18:348-51.
-
(1979)
Ind Eng Chem Fundam
, vol.18
, pp. 348-351
-
-
Macknick, A.B.1
Prausnitz, J.M.2
-
108
-
-
0022010156
-
Estimation of vapor pressures for halogenated aromatic hydrocarbons by a group-contribution method
-
Burkhard LP. Estimation of vapor pressures for halogenated aromatic hydrocarbons by a group-contribution method. Ind Eng Chem Fundam 1985;24:119-20.
-
(1985)
Ind Eng Chem Fundam
, vol.24
, pp. 119-120
-
-
Burkhard, L.P.1
-
109
-
-
0019603961
-
Pure-component vapor pressures using UNIFAC group contribution
-
Jensen T, Fredenslund A, Rasmussen P. Pure-component vapor pressures using UNIFAC group contribution. Ind Eng Chem Fundam 1981;20:239-46.
-
(1981)
Ind Eng Chem Fundam
, vol.20
, pp. 239-246
-
-
Jensen, T.1
Fredenslund, A.2
Rasmussen, P.3
-
110
-
-
0028481624
-
Group-contribution method for the estimation of vapor pressures
-
Tu CH. Group-contribution method for the estimation of vapor pressures. Fluid Phase Equilibria 1994;99:105-20.
-
(1994)
Fluid Phase Equilibria
, vol.99
, pp. 105-120
-
-
Tu, C.H.1
-
111
-
-
0036496505
-
Estimating the vapor pressures of multi-functional oxygen-containing organic compounds using group contribution methods
-
Asher WE, Pankow JF, Erdakos GB, Seinfeld JH. Estimating the vapor pressures of multi-functional oxygen-containing organic compounds using group contribution methods. Atmos Environ 2002;36:1483-98.
-
(2002)
Atmos Environ
, vol.36
, pp. 1483-1498
-
-
Asher, W.E.1
Pankow, J.F.2
Erdakos, G.B.3
Seinfeld, J.H.4
-
112
-
-
0037287399
-
Artificial neural network and fragmental approach in prediction of physicochemical properties of organic compounds
-
Artemenko NV, Baskin II, Palyulin VA, Zefirov NS. Artificial neural network and fragmental approach in prediction of physicochemical properties of organic compounds. Russ Chem Bull 2003;52:20-9.
-
(2003)
Russ Chem Bull
, vol.52
, pp. 20-29
-
-
Artemenko, N.V.1
Baskin, I.I.2
Palyulin, V.A.3
Zefirov, N.S.4
-
113
-
-
0035412810
-
A temperature-dependent quantum mechanical/ neural net model for vapor pressure
-
Chalk AJ, Beck B, Clark T. A temperature-dependent quantum mechanical/ neural net model for vapor pressure. J Chem Inf Comput Sci 2001;41:1053-9.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 1053-1059
-
-
Chalk, A.J.1
Beck, B.2
Clark, T.3
-
114
-
-
0035272009
-
A quantum mechanical/neural net model for boiling points with error estimation
-
Chalk AJ, Beck B, Clark T. A quantum mechanical/neural net model for boiling points with error estimation. J Chem Inf Comput Sci 2001;41:457-62.
-
(2001)
J Chem Inf Comput Sci
, vol.41
, pp. 457-462
-
-
Chalk, A.J.1
Beck, B.2
Clark, T.3
-
115
-
-
0142057987
-
Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point
-
Dearden JC. Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point. Environ Toxicol Chem 2003;22:1696-709.
-
(2003)
Environ Toxicol Chem
, vol.22
, pp. 1696-1709
-
-
Dearden, J.C.1
-
116
-
-
0041037845
-
On topological indices, boiling points, and cycloalkanes
-
Rucker G, Rucker C. On topological indices, boiling points, and cycloalkanes. J Chem Inf Comput Sci 1999;39:788-802.
-
(1999)
J Chem Inf Comput Sci
, vol.39
, pp. 788-802
-
-
Rucker, G.1
Rucker, C.2
-
117
-
-
0028427706
-
Estimation of normal boiling points from group contributions
-
Stein SE, Brown RL. Estimation of normal boiling points from group contributions. J Chem Inf Comput Sci 1994;34:581-7.
-
(1994)
J Chem Inf Comput Sci
, vol.34
, pp. 581-587
-
-
Stein, S.E.1
Brown, R.L.2
-
118
-
-
8544254107
-
Structural determination of paraffin boiling points
-
Wiener H. Structural determination of paraffin boiling points. J Am Chem Soc 1947;69:17-20.
-
(1947)
J Am Chem Soc
, vol.69
, pp. 17-20
-
-
Wiener, H.1
-
119
-
-
0001932427
-
Normal boiling points for organic compounds: Correlation and prediction by a quantitative structure-property relationship
-
Katritzky AR, Lobanov VS, Karelson M. Normal boiling points for organic compounds: Correlation and prediction by a quantitative structure-property relationship. J Chem Inf Comput Sci 1998;38:28-41.
-
(1998)
J Chem Inf Comput Sci
, vol.38
, pp. 28-41
-
-
Katritzky, A.R.1
Lobanov, V.S.2
Karelson, M.3
-
120
-
-
0004315104
-
Handbook of molecular descriptors
-
Weinheim: Wiley-VCH
-
Todeschini R, Consonni V. Handbook of molecular descriptors. Weinheim: Wiley-VCH, 2000.
-
(2000)
-
-
Todeschini, R.1
Consonni, V.2
-
121
-
-
0003490551
-
Topological indices and related descriptors in QSAR and QSPR
-
Philadelphia: Gordon and Breach
-
Devillers J, Balaban AT. Topological indices and related descriptors in QSAR and QSPR. Philadelphia: Gordon and Breach, 1999.
-
(1999)
-
-
Devillers, J.1
Balaban, A.T.2
-
122
-
-
84972939236
-
Estimation of pure-component properties from group contributions
-
Joback KG, Reid RC. Estimation of pure-component properties from group contributions. Chem Eng Commun 1987;57:233-43.
-
(1987)
Chem Eng Commun
, vol.57
, pp. 233-243
-
-
Joback, K.G.1
Reid, R.C.2
-
123
-
-
1842759737
-
New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them
-
Ehresmann B, de Groot MJ, Alex A, Clark T. New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them. J Chem Inf Comput Sci 2004;44:658-68.
-
(2004)
J Chem Inf Comput Sci
, vol.44
, pp. 658-668
-
-
Ehresmann, B.1
De Groot, M.J.2
Alex, A.3
Clark, T.4
-
124
-
-
0001410276
-
Are crystal-structures predictable?
-
Gavezzotti A. Are crystal-structures predictable? Acc Chem Res 1994;27:309-14.
-
(1994)
Acc Chem Res
, vol.27
, pp. 309-314
-
-
Gavezzotti, A.1
-
125
-
-
33744972309
-
Air and water stable ionic liquids in physical chemistry
-
Endres F, Zein El Abedin S. Air and water stable ionic liquids in physical chemistry. Phys Chem Chem Phys 2006;8:2101-16.
-
(2006)
Phys Chem Chem Phys
, vol.8
, pp. 2101-2116
-
-
Endres, F.1
Zein El Abedin, S.2
-
126
-
-
11644304895
-
On melting point and boiling point as related to composition
-
Mills EJ. On melting point and boiling point as related to composition. Phil Mag 1884;17:173-87.
-
(1884)
Phil Mag
, vol.17
, pp. 173-187
-
-
Mills, E.J.1
-
127
-
-
0003950694
-
Molecular design: Chemical structure generation from the properties of pure organic compounds
-
Amsterdam: Elsevier
-
Horvath AL. Molecular design: Chemical structure generation from the properties of pure organic compounds. Amsterdam: Elsevier, 1992.
-
(1992)
-
-
Horvath, A.L.1
-
128
-
-
0026356342
-
The QSAR prediction of melting point, a property of environmental relevance
-
Dearden JC. The QSAR prediction of melting point, a property of environmental relevance. Sci Total Environ 1991;109-10:59-68.
-
(1991)
Sci Total Environ
, vol.109-110
, pp. 59-68
-
-
Dearden, J.C.1
-
129
-
-
0003774212
-
Chemical property estimation: Theory and application
-
Boca Raton, FL: CRC Press
-
Baum EJ. Chemical property estimation: Theory and application. Boca Raton, FL: CRC Press, 1998.
-
(1998)
-
-
Baum, E.J.1
-
130
-
-
85056329190
-
Melting point
-
In: Boethling RS, Mackay D, editors,, Boca Raton, FL: Lewis
-
Tesconi M, Yalkowsky SH. Melting point. In: Boethling RS, Mackay D, editors, Handbook of property estimation methods for chemicals. Boca Raton, FL: Lewis, 2000. p. 2-27.
-
(2000)
Handbook of property estimation methods for chemicals
, pp. 2-27
-
-
Tesconi, M.1
Yalkowsky, S.H.2
-
131
-
-
0014464606
-
Estimating thermophysical properties of liquids: Part 4. Boiling, freezing and triple-point temperatures
-
Gold PI, Ogle GJ. Estimating thermophysical properties of liquids: Part 4. Boiling, freezing and triple-point temperatures. Chem Eng 1969;76.
-
(1969)
Chem Eng
, pp. 76
-
-
Gold, P.I.1
Ogle, G.J.2
-
132
-
-
0030198274
-
Group-contribution estimation of normal freezing points of organic compounds
-
Tu CH, Wu YS. Group-contribution estimation of normal freezing points of organic compounds. J Chin Inst Chem Eng 1996;27:323-8.
-
(1996)
J Chin Inst Chem Eng
, vol.27
, pp. 323-328
-
-
Tu, C.H.1
Wu, Y.S.2
-
133
-
-
20444362720
-
General melting point prediction based on a diverse compound data set and artificial neural networks
-
Karthikeyan M, Glen RC, Bender A. General melting point prediction based on a diverse compound data set and artificial neural networks. J Chem Inf Model 2005;45:581-90.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 581-590
-
-
Karthikeyan, M.1
Glen, R.C.2
Bender, A.3
-
134
-
-
0001797110
-
CONCORD: Rapid generation of high quality approximate 3D molecular structures
-
Pearlman RS. CONCORD: Rapid generation of high quality approximate 3D molecular structures. Chem Des Autom News 1987;2:5-7.
-
(1987)
Chem Des Autom News
, vol.2
, pp. 5-7
-
-
Pearlman, R.S.1
-
135
-
-
34250873988
-
Exhaustive QSPR studies of large diverse set of ionic liquids: how accurately can we predict the melting point?
-
Varnek A, Kireeva N, Tetko IV, Baskin II, Solov'ev VP. Exhaustive QSPR studies of large diverse set of ionic liquids: how accurately can we predict the melting point? J Chem Inf Mod 2007.
-
(2007)
J Chem Inf Mod
-
-
Varnek, A.1
Kireeva, N.2
Tetko, I.V.3
Baskin, I.I.4
Solov'ev, V.P.5
-
136
-
-
27344449477
-
Computing chemistry on the Web
-
Tetko IV. Computing chemistry on the Web. Drug Discov Today 2005;10:1497-500.
-
(2005)
Drug Discov Today
, vol.10
, pp. 1497-1500
-
-
Tetko, I.V.1
-
137
-
-
0028466540
-
Comparison of automatic three-dimensional model builders using 639 X-ray structures
-
Sadowski J, Gasteiger J, Klebe G. Comparison of automatic three-dimensional model builders using 639 X-ray structures. J Chem Inf Comput Sci 1994;34:1000-8.
-
(1994)
J Chem Inf Comput Sci
, vol.34
, pp. 1000-1008
-
-
Sadowski, J.1
Gasteiger, J.2
Klebe, G.3
-
138
-
-
17844369895
-
Generalized fragment-substructure based property prediction method
-
Clark M. Generalized fragment-substructure based property prediction method. J Chem Inf Model 2005;45:30-8.
-
(2005)
J Chem Inf Model
, vol.45
, pp. 30-38
-
-
Clark, M.1
-
139
-
-
84956748673
-
Prediction of physicochemical properties
-
In: Bohm HJ, Schneider G, editors,, Weinheim: Wiley-VCH
-
Morris JJ, Bruneau PP. Prediction of physicochemical properties. In: Bohm HJ, Schneider G, editors, Virtual screening for bioactive molecules. Weinheim: Wiley-VCH, 2000. p. 33-58.
-
(2000)
Virtual screening for bioactive molecules
, pp. 33-58
-
-
Morris, J.J.1
Bruneau, P.P.2
-
140
-
-
4744347823
-
Training ACD/log P with experimental data
-
Walker MJ. Training ACD/log P with experimental data. QSAR Combin Sci 2004;23:515-20.
-
(2004)
QSAR Combin Sci
, vol.23
, pp. 515-520
-
-
Walker, M.J.1
-
141
-
-
21044448353
-
Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM Workshop 52
-
Netzeva TI, Worth A, Aldenberg T, Benigni R, Cronin MT, Gramatica P, et al. Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM Workshop 52. Altern Lab Anim 2005;33:155-73.
-
(2005)
Altern Lab Anim
, vol.33
, pp. 155-173
-
-
Netzeva, T.I.1
Worth, A.2
Aldenberg, T.3
Benigni, R.4
Cronin, M.T.5
Gramatica, P.6
-
142
-
-
3042741287
-
The WWW as a tool to obtain molecular parameters
-
Tetko IV. The WWW as a tool to obtain molecular parameters. Mini Rev Med Chem 2003;3:809-20.
-
(2003)
Mini Rev Med Chem
, vol.3
, pp. 809-820
-
-
Tetko, I.V.1
-
143
-
-
1542301706
-
Cost of developing a new drug increases to about $1.7 billion
-
Landers P. Cost of developing a new drug increases to about $1.7 billion. Wall Street Journal, 2003. p. B4.
-
(2003)
Wall Street Journal
-
-
Landers, P.1
-
144
-
-
18344378974
-
Is safe exchange of data possible?
-
Wilson EK. Is safe exchange of data possible? Chem Eng News 2005;83:24-9.
-
(2005)
Chem Eng News
, vol.83
, pp. 24-29
-
-
Wilson, E.K.1
-
146
-
-
11344267427
-
NIH initiatives target chemistry
-
Morrissey SR. NIH initiatives target chemistry. Chem Eng News 2005;83:23-4.
-
(2005)
Chem Eng News
, vol.83
, pp. 23-24
-
-
Morrissey, S.R.1
-
147
-
-
27344459398
-
Virtual computational chemistry laboratory-Design and description
-
Tetko IV, Gasteiger J, Todeschini R, Mauri A, Livingstone D, Ertl P, et al. Virtual computational chemistry laboratory-Design and description. J Comput Aided Mol Des 2005;19:453-63.
-
(2005)
J Comput Aided Mol Des
, vol.19
, pp. 453-463
-
-
Tetko, I.V.1
Gasteiger, J.2
Todeschini, R.3
Mauri, A.4
Livingstone, D.5
Ertl, P.6
|