-
1
-
-
47249146126
-
Drug target identification using side-effect similarity
-
Campillos, M. et al. (2008) Drug target identification using side-effect similarity. Science, 321, 263-266.
-
(2008)
Science
, vol.321
, pp. 263-266
-
-
Campillos, M.1
-
2
-
-
79551534528
-
Prediction of aqueous solubility of druglike organic com- pounds using partial least squares, back-propagation network and support vector machine
-
Cao, D.S. et al. (2010) Prediction of aqueous solubility of druglike organic com- pounds using partial least squares, back-propagation network and support vector machine. J. Chemometr., 24, 584-595.
-
(2010)
J. Chemometr.
, vol.24
, pp. 584-595
-
-
Cao, D.S.1
-
3
-
-
79954628072
-
In silico classification of human maximum recommended daily dose based on modified random forest and substructure fingerprint
-
Cao, D.S. et al. (2011) In silico classification of human maximum recommended daily dose based on modified random forest and substructure fingerprint. Anal. Chim. Acta., 692, 50-56.
-
(2011)
Anal. Chim. Acta.
, vol.692
, pp. 50-56
-
-
Cao, D.S.1
-
4
-
-
84863022952
-
Computer-aided Prediction of Toxicity with Substructure Pattern and random forest
-
Cao, D.S. et al. (2012a) Computer-aided prediction of toxicity with substructure pattern and random forest. J. Chemometr., 26, 7-15.
-
(2012)
J. Chemometr.
, vol.26
, pp. 7-15
-
-
Cao, D.S.1
-
5
-
-
84867908823
-
Large-scale prediction ofdrug-target interactions using pro- tein sequences and drug topological structures
-
Cao, D.S. et al. (2012b) Large-scale prediction ofdrug-target interactions using pro- tein sequences and drug topological structures. Anal. Chim. Acta., 752, 1-10.
-
(2012)
Anal. Chim. Acta.
, vol.752
, pp. 1-10
-
-
Cao, D.S.1
-
6
-
-
33846638290
-
Predicting networking couples for metabolic pathways of Arabidopsis
-
Chou, K.C. et al. (2006) Predicting networking couples for metabolic pathways of Arabidopsis. EXCLIJ., 5, 55-65.
-
(2006)
EXCLIJ
, vol.5
, pp. 55-65
-
-
Chou, K.C.1
-
7
-
-
49149091399
-
HP-Lattice QSAR for dynein proteins: Experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence
-
Dea-Ayuela, M.A. et al. (2008) HP-Lattice QSAR for dynein proteins: experimental proteomics (2D-electrophoresis, mass spectrometry) and theoretic study of a Leishmania infantum sequence. Bioorg. Med. Chem., 16, 7770-7776.
-
(2008)
Bioorg. Med. Chem.
, vol.16
, pp. 7770-7776
-
-
Dea-Ayuela, M.A.1
-
8
-
-
16244414853
-
Heuristic molecular lipophilicity potential (HMLP): A 2D-QSAR study to LADH of molecular family pyrazole and derivatives
-
Du, Q. S. et al. (2005) Heuristic molecular lipophilicity potential (HMLP): a 2D-QSAR study to LADH of molecular family pyrazole and derivatives. J. Comput. Chem., 26, 461-470.
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 461-470
-
-
Du, Q.S.1
-
9
-
-
37649025129
-
Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)
-
Du, Q.S. et al. (2008a) Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR). J. Comput. Chem., 29, 211-219.
-
(2008)
J. Comput. Chem.
, vol.29
, pp. 211-219
-
-
Du, Q.S.1
-
10
-
-
47349088078
-
Recent advances in QSAR and their applications in predict- ing the activities of chemical molecules peptides and proteins for drug design
-
Du, Q.S. et al. (2008b) Recent advances in QSAR and their applications in predict- ing the activities of chemical molecules, peptides and proteins for drug design. Curr. Protein Pept. Sci., 9, 248-259.
-
(2008)
Curr. Protein Pept. Sci.
, vol.9
, pp. 248-259
-
-
Du, Q.S.1
-
11
-
-
58249089596
-
Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design
-
Du, Q.S. et al. (2009) Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design. J. Comput. Chem., 30, 295-304.
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 295-304
-
-
Du, Q.S.1
-
12
-
-
33845965001
-
ADMET property prediction: The state of the art and current challenges
-
Gola, J. et al. (2006) ADMET property prediction: the state of the art and current challenges. QSAR Comb. Sci., 25, 1172-1180.
-
(2006)
QSAR Comb. Sci.
, vol.25
, pp. 1172-1180
-
-
Gola, J.1
-
13
-
-
12844277442
-
Predicting multiple drugs side effects with a general drug-target interaction thermodynamic Markovmodel
-
Gonzalez-Díaz, H. et al. (2005) Predicting multiple drugs side effects with a general drug-target interaction thermodynamic Markovmodel. Bioorg. Med. Chem., 13, 1119-1129.
-
(2005)
Bioorg. Med. Chem.
, vol.13
, pp. 1119-1129
-
-
Gonzalez-Díaz, H.1
-
14
-
-
59149084486
-
Predicting antimicrobial drugs and targets with the MARCH-INSIDE approach
-
Gonzalez-Díaz, H. et al. (2008) Predicting antimicrobial drugs and targets with the MARCH-INSIDE approach. Curr. Top. Med. Chem., 8, 1676-1690.
-
(2008)
Curr. Top. Med. Chem.
, vol.8
, pp. 1676-1690
-
-
Gonzalez-Díaz, H.1
-
15
-
-
79953716848
-
MIND-BEST: Web server for drugs and target dis- covery; Design, synthesis, and assay of MAO-B inhibitors and theoretical ex- perimental study of G3PDH protein from Trichomonas gallinae
-
Gonzalez-Díaz, H. et al. (2011) MIND-BEST: web server for drugs and target dis- covery; design, synthesis, and assay of MAO-B inhibitors and theoretical ex- perimental study of G3PDH protein from Trichomonas gallinae. J. Proteome. Res., 10, 1698-1718.
-
(2011)
J. Proteome. Res.
, vol.10
, pp. 1698-1718
-
-
Gonzalez-Díaz, H.1
-
16
-
-
84867288643
-
Avogadro: An advanced semantic chemical editor, visu- alization, and analysis platform
-
Hanwell, M.D. et al. (2012) Avogadro: an advanced semantic chemical editor, visu- alization, and analysis platform. J. Chemoinform., 4, 17.
-
(2012)
J. Chemoinform.
, vol.4
, pp. 17
-
-
Hanwell, M.D.1
-
17
-
-
10344234689
-
Enzyme classification by ligand binding
-
Izrailev, S. et al. (2004) Enzyme classification by ligand binding. Proteins, 57, 711-724.
-
(2004)
Proteins
, vol.57
, pp. 711-724
-
-
Izrailev, S.1
-
19
-
-
33846876695
-
Relating protein pharmacology by ligand chemistry
-
Keiser, MJ. et al. (2007) Relating protein pharmacology by ligand chemistry. Nat. Biotech., 25, 197-206.
-
(2007)
Nat. Biotech.
, vol.25
, pp. 197-206
-
-
Keiser, M.J.1
-
20
-
-
8844277864
-
-
version 10 2002. Central University of Las Villas
-
Marrero-Ponce, Y. et al. (2002) TOMOCOMD software, version 1.0, 2002. Central University of Las Villas.
-
(2002)
TOMOCOMD Software
-
-
Marrero-Ponce, Y.1
-
21
-
-
61349158018
-
Cinfony\-combining open source cheminformatics tool- kits behind a common interface
-
O'Boyle, N. et al. (2008a) Cinfony\-combining open source cheminformatics tool- kits behind a common interface. Chem. Cent. J., 2, 24.
-
(2008)
Chem. Cent. J.
, vol.2
, Issue.24
-
-
O'Boyle, N.1
-
22
-
-
41249091782
-
Pybel: A Python wrapper for the OpenBabel cheminfor- matics toolkit
-
O'Boyle, N. et al. (2008b) Pybel: a Python wrapper for the OpenBabel cheminfor- matics toolkit. Chem. Cent. J., 2, 1-5.
-
(2008)
Chem. Cent. J.
, vol.2
, pp. 1-5
-
-
O'Boyle, N.1
-
23
-
-
80053512597
-
Open babel: An open chemical toolbox
-
O'Boyle, N. et al. (2011) Open babel: an open chemical toolbox. J. Cheminform., 3, 1-14.
-
(2011)
J. Cheminform.
, vol.3
, pp. 1-14
-
-
O'Boyle, N.1
-
24
-
-
0642315439
-
TOPS-MODE based QSARs derived from hetero- geneous series of compounds. Applications to the design of new herbicides
-
Perez-Gonzalez, M. et al. (2003) TOPS-MODE based QSARs derived from hetero- geneous series of compounds. Applications to the design of new herbicides. J. Chem. Inf. Comput. Sci., 43, 1192-1199.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1192-1199
-
-
Perez-Gonzalez, M.1
-
25
-
-
44449088493
-
Unified QSAR approach to antimicrobials. Part 3: First multi-tasking QSAR model for input-coded prediction structural back-projection, and complex networks clustering ofantiprotozoal compounds
-
Prado-Prado, FJ. et al. (2008) Unified QSAR approach to antimicrobials. Part 3: first multi-tasking QSAR model for input-coded prediction, structural back-projection, and complex networks clustering ofantiprotozoal compounds. Bioorg. Med. Chem., 16, 5871-5880.
-
(2008)
Bioorg. Med. Chem.
, vol.16
, pp. 5871-5880
-
-
Prado-Prado, F.J.1
-
26
-
-
58749107670
-
Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks
-
Prado-Prado, FJ. et al. (2009) Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks. Bioorg. Med. Chem., 17, 569-575.
-
(2009)
Bioorg. Med. Chem.
, vol.17
, pp. 569-575
-
-
Prado-Prado, F.J.1
-
27
-
-
77649235082
-
Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
-
Prado-Prado, FJ. et al. (2010) Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species. Bioorg. Med. Chem., 18, 2225-2231.
-
(2010)
Bioorg. Med. Chem.
, vol.18
, pp. 2225-2231
-
-
Prado-Prado, F.J.1
-
28
-
-
79952282850
-
Using entropy ofdrug and protein graphs to predict FDA drug-target network: Theoretical-experimental study of MAO inhibitors and hemoglobin peptides from Fasciola hepatica
-
Prado-Prado, FJ. et al. (2011a) Using entropy ofdrug and protein graphs to predict FDA drug-target network: theoretical-experimental study of MAO inhibitors and hemoglobin peptides from Fasciola hepatica. Eur. J. Med. Chem., 46, 1074-1094.
-
(2011)
Eur. J. Med. Chem.
, vol.46
, pp. 1074-1094
-
-
Prado-Prado, F.J.1
-
29
-
-
80955126021
-
2D MI-DRAGON: A new predictor for protein-ligands interactions and theoretic-experimental studies of US FDA drug-target network oxoisoaporphine inhibitors for MAO-A and human para- siteproteins
-
Prado-Prado, FJ. et al. (2011b) 2D MI-DRAGON: a new predictor for protein-ligands interactions and theoretic-experimental studies of US FDA drug-target network, oxoisoaporphine inhibitors for MAO-A and human para- siteproteins. Eur. J. Med. Chem., 46, 5838-5851.
-
(2011)
Eur. J. Med. Chem.
, vol.46
, pp. 5838-5851
-
-
Prado-Prado, F.J.1
-
30
-
-
0037361967
-
The chemistry development kit (CDK): An open-source java library for chemo- and bioinformatics
-
Steinbeck, C. et al. (2003) The chemistry development kit (CDK): an open-source java library for chemo- and bioinformatics. J. Chem. Inf. Comput. Sci., 43, 493-500.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 493-500
-
-
Steinbeck, C.1
-
31
-
-
0025390935
-
MOPAC: A semiempirical molecular orbital program
-
Stewart, J.P. (1990) MOPAC: a semiempirical molecular orbital program. J. Comput. Aided Mol. Des., 4, 1-103.
-
(1990)
J. Comput. Aided Mol. Des.
, vol.4
, pp. 1-103
-
-
Stewart, J.P.1
-
33
-
-
0037364162
-
ADMET in silico modelling: Towards prediction paradise?
-
van de Waterbeemd, H. et al. (2003) ADMET in silico modelling: towards prediction paradise? Nat. Rev. Drug Discov., 2, 192-204.
-
(2003)
Nat. Rev. Drug Discov.
, vol.2
, pp. 192-204
-
-
Van De Waterbeemd, H.1
-
34
-
-
67249095008
-
Alingment-free prediction of a drug-target complex network based on parameters of drug connectivity and protein sequence of receptors
-
Vina, D. et al. (2009) Alingment-free prediction of a drug-target complex network based on parameters of drug connectivity and protein sequence of receptors. Mol. Pharm., 6, 825-835.
-
(2009)
Mol. Pharm.
, vol.6
, pp. 825-835
-
-
Vina, D.1
-
35
-
-
79955741760
-
Recent advances on aqueous solubility prediction
-
Wang, J.M. et al. (2011) Recent advances on aqueous solubility prediction. Comb. Chem. High Throughput Screen., 14, 328-338.
-
(2011)
Comb. Chem. High Throughput Screen.
, vol.14
, pp. 328-338
-
-
Wang, J.M.1
-
37
-
-
67650073942
-
Investigation into adamantane-based M2 inhibitors with FB-QSAR
-
Wei, H. et al. (2009) Investigation into adamantane-based M2 inhibitors with FB-QSAR. Med. Chem., 5, 305-317.
-
(2009)
Med. Chem.
, vol.5
, pp. 305-317
-
-
Wei, H.1
-
38
-
-
84855848132
-
Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds
-
Yan, J. et al. (2012) Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds. J. Chromatogr. A, 1223, 118-125.
-
(2012)
J. Chromatogr. A
, vol.1223
, pp. 118-125
-
-
Yan, J.1
-
39
-
-
79955718555
-
Recent developments of in silico predictions oforal bioavail- ability
-
Zhu, J.Y. et al. (2011) Recent developments of in silico predictions oforal bioavail- ability. Comb. Chem. High Throughput Screen., 14, 362-374.
-
(2011)
Comb. Chem. High Throughput Screen.
, vol.14
, pp. 362-374
-
-
Zhu, J.Y.1
|