메뉴 건너뛰기




Volumn 7, Issue , 2017, Pages

SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISTRY; DRUG DEVELOPMENT; MOLECULAR LIBRARY; PHARMACOKINETICS; PHARMACOLOGY; PROCEDURES; SOFTWARE;

EID: 85014610206     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep42717     Document Type: Article
Times cited : (9551)

References (77)
  • 2
    • 84926291678 scopus 로고    scopus 로고
    • Mitigating risk in academic preclinical drug discovery
    • Dahlin, J. L., Inglese, J. & Walters, M. A. Mitigating risk in academic preclinical drug discovery. Nature Rev. Drug Discov. 14, 279-294 (2015).
    • (2015) Nature Rev. Drug Discov. , vol.14 , pp. 279-294
    • Dahlin, J.L.1    Inglese, J.2    Walters, M.A.3
  • 3
    • 84937630428 scopus 로고    scopus 로고
    • The application of in silico drug-likeness predictions in pharmaceutical research
    • Tian, S. et al. The application of in silico drug-likeness predictions in pharmaceutical research. Adv Drug Deliv Rev 86, 2-10 (2015).
    • (2015) Adv Drug Deliv Rev , vol.86 , pp. 2-10
    • Tian, S.1
  • 4
    • 0035289779 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A., Lombardo, F., Dominy, B. W. & Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug. Deliv. Rev. 46, 3-26 (2001).
    • (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
  • 5
    • 48049086591 scopus 로고    scopus 로고
    • Lessons learnt from assembling screening libraries for drug discovery for neglected diseases
    • Brenk, R. et al. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. ChemMedChem 3, 435-444 (2008).
    • (2008) ChemMedChem , vol.3 , pp. 435-444
    • Brenk, R.1
  • 6
    • 77950571108 scopus 로고    scopus 로고
    • New substructure flters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
    • Baell, J. B. & Holloway, G. A. New substructure flters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. J. Med. Chem. 53, 2719-2740 (2010).
    • (2010) J. Med. Chem. , vol.53 , pp. 2719-2740
    • Baell, J.B.1    Holloway, G.A.2
  • 7
    • 84870026354 scopus 로고    scopus 로고
    • Rules for Identifying Potentially Reactive or Promiscuous Compounds
    • Bruns, R. F. & Watson, I. A. Rules for Identifying Potentially Reactive or Promiscuous Compounds. J. Med. Chem. 55, 9763-9772 (2012).
    • (2012) J. Med. Chem. , vol.55 , pp. 9763-9772
    • Bruns, R.F.1    Watson, I.A.2
  • 8
    • 84941595522 scopus 로고    scopus 로고
    • An Aggregation Advisor for Ligand Discovery
    • Irwin, J. J. et al. An Aggregation Advisor for Ligand Discovery. J. Med. Chem. 58, 7076-7087 (2015).
    • (2015) J. Med. Chem. , vol.58 , pp. 7076-7087
    • Irwin, J.J.1
  • 9
    • 80053512597 scopus 로고    scopus 로고
    • OpenBabel: An open chemical toolbox
    • O'Boyle, N. M. et al. OpenBabel: An open chemical toolbox. J. Cheminform. 3, 33 (2011).
    • (2011) J. Cheminform. , vol.3 , pp. 33
    • O'Boyle, N.M.1
  • 10
    • 84927730179 scopus 로고    scopus 로고
    • Molecular fngerprint similarity search in virtual screening
    • Cereto-Massaguà, A. et al. Molecular fngerprint similarity search in virtual screening. Methods 71, 58-63 (2015).
    • (2015) Methods , vol.71 , pp. 58-63
    • Cereto-Massaguà, A.1
  • 11
    • 74049124426 scopus 로고    scopus 로고
    • Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
    • Ertl, P. & Schufenhauer, A. Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J. Cheminform. 1, 8 (2009).
    • (2009) J. Cheminform. , vol.1 , pp. 8
    • Ertl, P.1    Schufenhauer, A.2
  • 12
    • 84935038144 scopus 로고    scopus 로고
    • Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets
    • Clark, A. M. et al. Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets. J. Chem. Inf. Model. 55, 1231-1245 (2015).
    • (2015) J. Chem. Inf. Model. , vol.55 , pp. 1231-1245
    • Clark, A.M.1
  • 13
    • 84904993806 scopus 로고    scopus 로고
    • Machine learning methods in chemoinformatics
    • Mitchell, J. B. O. Machine learning methods in chemoinformatics. WIREs Comput. Mol. Sci. 4, 468-481 (2014).
    • (2014) WIREs Comput. Mol. Sci. , vol.4 , pp. 468-481
    • Mitchell, J.B.O.1
  • 14
    • 84929377653 scopus 로고    scopus 로고
    • PkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
    • Pires, D. E. V., Blundell, T. L. & Ascher, D. B. pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. J. Med. Chem. 58, 4066-4072 (2015).
    • (2015) J. Med. Chem. , vol.58 , pp. 4066-4072
    • Pires, D.E.V.1    Blundell, T.L.2    Ascher, D.B.3
  • 15
    • 84870017710 scopus 로고    scopus 로고
    • AdmetSAR: A comprehensive source and free tool for assessment of chemical ADMET properties
    • Cheng, F. et al. admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties. J. Chem. Inf. Model. 52, 3099-3105 (2012).
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 3099-3105
    • Cheng, F.1
  • 16
    • 84919622603 scopus 로고    scopus 로고
    • ILOGP: A Simple, Robust, and Efcient Description of n-Octanol/Water Partition Coefcient for Drug Design Using the Gb/SA Approach
    • Daina, A., Michielin, O. & Zoete, V. iLOGP: A Simple, Robust, and Efcient Description of n-Octanol/Water Partition Coefcient for Drug Design Using the GB/SA Approach. J. Chem. Inf. Model. 54, 3284-3301 (2014).
    • (2014) J. Chem. Inf. Model. , vol.54 , pp. 3284-3301
    • Daina, A.1    Michielin, O.2    Zoete, V.3
  • 17
    • 84973595219 scopus 로고    scopus 로고
    • A BOILED-Egg to Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules
    • Daina, A. & Zoete, V. A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules. ChemMedChem 11, 1117-1121 (2016).
    • (2016) ChemMedChem , vol.11 , pp. 1117-1121
    • Daina, A.1    Zoete, V.2
  • 18
    • 84983527733 scopus 로고    scopus 로고
    • SwissSimilarity: A Web Tool for Low to Ultra High Troughput Ligand-Based Virtual Screening
    • Zoete, V., Daina, A., Bovigny, C. & Michielin, O. SwissSimilarity: A Web Tool for Low to Ultra High Troughput Ligand-Based Virtual Screening. J. Chem. Inf. Model. 56, 1399-1404 (2016).
    • (2016) J. Chem. Inf. Model. , vol.56 , pp. 1399-1404
    • Zoete, V.1    Daina, A.2    Bovigny, C.3    Michielin, O.4
  • 19
    • 84904793576 scopus 로고    scopus 로고
    • SwissTargetPrediction: A web server for target prediction of bioactive small molecules
    • Gfeller, D. et al. SwissTargetPrediction: a web server for target prediction of bioactive small molecules. Nucleic Acids Res. 42, W32-W38 (2014).
    • (2014) Nucleic Acids Res. , vol.42 , pp. W32-W38
    • Gfeller, D.1
  • 20
    • 79960029361 scopus 로고    scopus 로고
    • SwissDock a protein-small molecule docking web service based on EADock DSS
    • Grosdidier, A., Zoete, V. & Michielin, O. SwissDock, a protein-small molecule docking web service based on EADock DSS. Nucleic Acids Res. 39, W270-7 (2011).
    • (2011) Nucleic Acids Res. , vol.39 , pp. W270-W277
    • Grosdidier, A.1    Zoete, V.2    Michielin, O.3
  • 21
    • 84875459673 scopus 로고    scopus 로고
    • SwissBioisostere: A database of molecular replacements for ligand design
    • Wirth, M., Zoete, V., Michielin, O. & Sauer, W. H. B. SwissBioisostere: a database of molecular replacements for ligand design. Nucleic Acids Res. 41, D1137-43 (2013).
    • (2013) Nucleic Acids Res. , vol.41 , pp. D1137-D1143
    • Wirth, M.1    Zoete, V.2    Michielin, O.3    Sauer, W.H.B.4
  • 22
    • 79958841703 scopus 로고    scopus 로고
    • SwissParam: A fast force feld generation tool for small organic molecules
    • Zoete, V., Cuendet, M. A., Grosdidier, A. & Michielin, O. SwissParam: a fast force feld generation tool for small organic molecules. J. Comput. Chem. 32, 2359-2368 (2011).
    • (2011) J. Comput. Chem. , vol.32 , pp. 2359-2368
    • Zoete, V.1    Cuendet, M.A.2    Grosdidier, A.3    Michielin, O.4
  • 23
    • 78651365939 scopus 로고    scopus 로고
    • The graphical representation of ADME-related molecule properties for medicinal chemists
    • Ritchie, T. J., Ertl, P. & Lewis, R. The graphical representation of ADME-related molecule properties for medicinal chemists. Drug Discov. Today 16, 65-72 (2011).
    • (2011) Drug Discov. Today , vol.16 , pp. 65-72
    • Ritchie, T.J.1    Ertl, P.2    Lewis, R.3
  • 24
    • 71049126548 scopus 로고    scopus 로고
    • Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
    • Lovering, F., Bikker, J. & Humblet, C. Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success. J. Med. Chem. 52, 6752-6756 (2009).
    • (2009) J. Med. Chem. , vol.52 , pp. 6752-6756
    • Lovering, F.1    Bikker, J.2    Humblet, C.3
  • 25
    • 0034609833 scopus 로고    scopus 로고
    • Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
    • Ertl, P., Rohde, B. & Selzer, P. Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties. J. Med. Chem. 43, 3714-3717 (2000).
    • (2000) J. Med. Chem. , vol.43 , pp. 3714-3717
    • Ertl, P.1    Rohde, B.2    Selzer, P.3
  • 27
    • 84866879823 scopus 로고    scopus 로고
    • The Influence of lipophilicity in drug discovery and design
    • Arnott, J. A. & Planey, S. L. The Influence of lipophilicity in drug discovery and design. Expert Opin. Drug Discov. 7, 863-875 (2012).
    • (2012) Expert Opin. Drug Discov. , vol.7 , pp. 863-875
    • Arnott, J.A.1    Planey, S.L.2
  • 28
    • 62849112750 scopus 로고    scopus 로고
    • Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96, 000 compounds
    • Mannhold, R., Poda, G. I. & Ostermann, C. Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96, 000 compounds. J. Pharm. Sci. 98, 861-893 (2009).
    • (2009) J. Pharm. Sci. , vol.98 , pp. 861-893
    • Mannhold, R.1    Poda, G.I.2    Ostermann, C.3
  • 29
    • 37249091134 scopus 로고    scopus 로고
    • Computation of Octanol-Water Partition Coefcients by Guiding an Additive Model with Knowledge
    • Cheng, T. et al. Computation of Octanol-Water Partition Coefcients by Guiding an Additive Model with Knowledge. J Chem Inf Model 47, 2140-2148 (2007).
    • (2007) J Chem Inf Model , vol.47 , pp. 2140-2148
    • Cheng, T.1
  • 30
    • 0001509942 scopus 로고    scopus 로고
    • Prediction of Physicochemical Parameters by Atomic Contributions
    • Wildman, S. A. & Crippen, G. M. Prediction of Physicochemical Parameters by Atomic Contributions. J. Chem. Inf. Model. 39, 868-873 (1999).
    • (1999) J. Chem. Inf. Model. , vol.39 , pp. 868-873
    • Wildman, S.A.1    Crippen, G.M.2
  • 32
    • 0028266406 scopus 로고
    • Comparison of reliability of log P values for Drugs calculated by several methods
    • Moriguchi, I., Shuichi, H., Nakagome, I. & Hirano, H. Comparison of reliability of log P values for Drugs calculated by several methods. Chem. Pharm. Bull. 42, 976-978 (1994).
    • (1994) Chem. Pharm. Bull. , vol.42 , pp. 976-978
    • Moriguchi, I.1    Shuichi, H.2    Nakagome, I.3    Hirano, H.4
  • 34
    • 77957283205 scopus 로고    scopus 로고
    • What is modulating solubility in simulated intestinal fuids?
    • Ottaviani, G. et al. What is modulating solubility in simulated intestinal fuids? Eur J Pharm Sci 41, 452-457 (2010).
    • (2010) Eur J Pharm Sci , vol.41 , pp. 452-457
    • Ottaviani, G.1
  • 35
    • 84874752995 scopus 로고    scopus 로고
    • Drug solubility: Importance and enhancement techniques
    • Savjani, K. T., Gajjar, A. K. & Savjani, J. K. Drug solubility: importance and enhancement techniques. ISRN Pharm 2012, 195727 (2012).
    • (2012) ISRN Pharm , vol.2012 , pp. 195727
    • Savjani, K.T.1    Gajjar, A.K.2    Savjani, J.K.3
  • 36
    • 2942704243 scopus 로고    scopus 로고
    • ESOL: Estimating Aqueous Solubility Directly from Molecular Structure
    • Delaney, J. S. ESOL: Estimating Aqueous Solubility Directly from Molecular Structure. J. Chem. Inf. Model. 44, 1000-1005 (2004).
    • (2004) J. Chem. Inf. Model. , vol.44 , pp. 1000-1005
    • Delaney, J.S.1
  • 37
    • 84863418861 scopus 로고    scopus 로고
    • Revisiting the general solubility equation: In silico prediction of aqueous solubility incorporating the effect of topographical polar surface area
    • Ali, J., Camilleri, P., Brown, M. B., Hutt, A. J. & Kirton, S. B. Revisiting the general solubility equation: in silico prediction of aqueous solubility incorporating the effect of topographical polar surface area. J. Chem. Inf. Model. 52, 420-428 (2012).
    • (2012) J. Chem. Inf. Model. , vol.52 , pp. 420-428
    • Ali, J.1    Camilleri, P.2    Brown, M.B.3    Hutt, A.J.4    Kirton, S.B.5
  • 38
    • 0019166075 scopus 로고
    • Solubility and partitioning I: Solubility of nonelectrolytes in water
    • Yalkowsky, S. H. & Valvani, S. C. Solubility and partitioning I: Solubility of nonelectrolytes in water. J Pharm Sci 69, 912-922 (1980).
    • (1980) J Pharm Sci , vol.69 , pp. 912-922
    • Yalkowsky, S.H.1    Valvani, S.C.2
  • 39
    • 0026606514 scopus 로고
    • Predicting Skin Permeability
    • Potts, R. O. & Guy, R. H. Predicting Skin Permeability. Pharm. Res. 09, 663-669 (1992).
    • (1992) Pharm. Res. , vol.9 , pp. 663-669
    • Potts, R.O.1    Guy, R.H.2
  • 40
    • 84937628052 scopus 로고    scopus 로고
    • Prediction of drug-ABC-transporter interaction-Recent advances and future challenges
    • Montanari, F. & Ecker, G. F. Prediction of drug-ABC-transporter interaction-Recent advances and future challenges. Adv. Drug Deliv. Rev. 86, 17-26 (2015).
    • (2015) Adv. Drug Deliv. Rev. , vol.86 , pp. 17-26
    • Montanari, F.1    Ecker, G.F.2
  • 41
    • 43149118341 scopus 로고    scopus 로고
    • The role of ABC transporters in drug absorption, distribution, metabolism, excretion and toxicity (ADME-Tox)
    • Szakács, G., Váradi, A., Ozvegy-Laczka, C. & Sarkadi, B. The role of ABC transporters in drug absorption, distribution, metabolism, excretion and toxicity (ADME-Tox). Drug Discov. Today 13, 379-393 (2008).
    • (2008) Drug Discov. Today , vol.13 , pp. 379-393
    • Szakács, G.1    Váradi, A.2    Ozvegy-Laczka, C.3    Sarkadi, B.4
  • 42
    • 40949121607 scopus 로고    scopus 로고
    • ABC multidrug transporters: Structure, function and role in chemoresistance
    • Sharom, F. J. ABC multidrug transporters: structure, function and role in chemoresistance. Pharmacogenomics 9, 105-127 (2008).
    • (2008) Pharmacogenomics , vol.9 , pp. 105-127
    • Sharom, F.J.1
  • 43
    • 85014708189 scopus 로고    scopus 로고
    • The Biochemistry of Drug Metabolism-An Introduction-Testa-2007-Chemistry & Biodiversity-Wiley Online Library
    • Testa, B. & Kraemer, S. D. The Biochemistry of Drug Metabolism-An Introduction-Testa-2007-Chemistry & Biodiversity-Wiley Online Library. Chem. Biodivers (2007).
    • (2007) Chem. Biodivers
    • Testa, B.1    Kraemer, S.D.2
  • 44
    • 79955783384 scopus 로고    scopus 로고
    • A critical analysis of the interplay between cytochrome P450 3A and P-glycoprotein: Recent insights from knockout and transgenic mice
    • van Waterschoot, R. A. B. & Schinkel, A. H. A critical analysis of the interplay between cytochrome P450 3A and P-glycoprotein: recent insights from knockout and transgenic mice. Pharmacological Reviews 63, 390-410 (2011).
    • (2011) Pharmacological Reviews , vol.63 , pp. 390-410
    • Van Waterschoot, R.A.B.1    Schinkel, A.H.2
  • 46
    • 84894206729 scopus 로고    scopus 로고
    • The role of drug metabolizing enzymes in clearance
    • Di, L. The role of drug metabolizing enzymes in clearance. Expert Opin. Drug Metab. Toxicol. 10, 379-393 (2014).
    • (2014) Expert Opin. Drug Metab. Toxicol. , vol.10 , pp. 379-393
    • Di, L.1
  • 47
    • 0036226707 scopus 로고    scopus 로고
    • Characteristics and common properties of inhibitors, inducers, and activators of CYP enzymes
    • Hollenberg, P. F. Characteristics and common properties of inhibitors, inducers, and activators of CYP enzymes. Drug Metab. Rev. 34, 17-35 (2002).
    • (2002) Drug Metab. Rev. , vol.34 , pp. 17-35
    • Hollenberg, P.F.1
  • 48
    • 44049087422 scopus 로고    scopus 로고
    • New era in drug interaction evaluation: US Food and Drug Administration update on CYP enzymes, transporters, and the guidance process
    • Huang, S.-M. et al. New era in drug interaction evaluation: US Food and Drug Administration update on CYP enzymes, transporters, and the guidance process. J. Clin. Pharmacol. 48, 662-670 (2008).
    • (2008) J. Clin. Pharmacol. , vol.48 , pp. 662-670
    • Huang, S.-M.1
  • 49
    • 84930378039 scopus 로고    scopus 로고
    • Predicting drug metabolism: Experiment and/or computation?
    • Kirchmair, J. et al. Predicting drug metabolism: experiment and/or computation? Nature Rev. Drug Discov. 14, 387-404 (2015).
    • (2015) Nature Rev. Drug Discov. , vol.14 , pp. 387-404
    • Kirchmair, J.1
  • 50
    • 70449370313 scopus 로고    scopus 로고
    • Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries
    • Veith, H. et al. Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries. Nature Biotechnol. 27, 1050-1055 (2009).
    • (2009) Nature Biotechnol. , vol.27 , pp. 1050-1055
    • Veith, H.1
  • 51
    • 34249753618 scopus 로고
    • Support-vector networks
    • Cortes, C. & Vapnik, V. Support-vector networks. Mach. Learn. 20, 273-297 (1995).
    • (1995) Mach. Learn. , vol.20 , pp. 273-297
    • Cortes, C.1    Vapnik, V.2
  • 52
    • 77954550949 scopus 로고    scopus 로고
    • Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule
    • Mishra, N. K., Agarwal, S. & Raghava, G. P. Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule. BMC Pharmacol. 10, 8 (2010).
    • (2010) BMC Pharmacol. , vol.10 , pp. 8
    • Mishra, N.K.1    Agarwal, S.2    Raghava, G.P.3
  • 53
    • 84876473356 scopus 로고    scopus 로고
    • Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions
    • Sedykh, A. et al. Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm. Res. 30, 996-1007 (2015).
    • (2015) Pharm. Res. , vol.30 , pp. 996-1007
    • Sedykh, A.1
  • 54
    • 84880983289 scopus 로고    scopus 로고
    • WhichCyp: Prediction of cytochromes P450 inhibition
    • Rostkowski, M., Spjuth, O. & Rydberg, P. WhichCyp: prediction of cytochromes P450 inhibition. Bioinformatics 29, 2051-2052 (2013).
    • (2013) Bioinformatics , vol.29 , pp. 2051-2052
    • Rostkowski, M.1    Spjuth, O.2    Rydberg, P.3
  • 55
    • 80054909003 scopus 로고    scopus 로고
    • Predictive models for cytochrome p450 isozymes based on quantitative high throughput screening data
    • Sun, H., Veith, H., Xia, M., Austin, C. P. & Huang, R. Predictive models for cytochrome p450 isozymes based on quantitative high throughput screening data. J. Chem. inf. Model. 51, 2474-2481 (2011).
    • (2011) J. Chem. Inf. Model. , vol.51 , pp. 2474-2481
    • Sun, H.1    Veith, H.2    Xia, M.3    Austin, C.P.4    Huang, R.5
  • 56
    • 80054053316 scopus 로고    scopus 로고
    • Selecting Relevant Descriptors for Classifcation by Bayesian Estimates: A Comparison with Decision Trees and Support Vector Machines Approaches for Disparate Data Sets
    • Carbon-Mangels, M. & Hutter, M. C. Selecting Relevant Descriptors for Classifcation by Bayesian Estimates: A Comparison with Decision Trees and Support Vector Machines Approaches for Disparate Data Sets. Mol. Inf. 30, 885-895 (2011).
    • (2011) Mol. Inf. , vol.30 , pp. 885-895
    • Carbon-Mangels, M.1    Hutter, M.C.2
  • 57
    • 79959742759 scopus 로고    scopus 로고
    • P-glycoprotein substrate models using support vector machines based on a comprehensive data set
    • Wang, Z. et al. P-glycoprotein substrate models using support vector machines based on a comprehensive data set. J. Chem. Inf. Model. 51, 1447-1456 (2011).
    • (2011) J. Chem. Inf. Model. , vol.51 , pp. 1447-1456
    • Wang, Z.1
  • 58
    • 0032600640 scopus 로고    scopus 로고
    • A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases
    • Ghose, A. K., Viswanadhan, V. N. & Wendoloski, J. J. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases. J Comb. Chem. 1, 55-68 (1999).
    • (1999) J Comb. Chem. , vol.1 , pp. 55-68
    • Ghose, A.K.1    Viswanadhan, V.N.2    Wendoloski, J.J.3
  • 59
    • 0037030653 scopus 로고    scopus 로고
    • Molecular properties that Influence the oral bioavailability of drug candidates
    • Veber, D. F. et al. Molecular properties that Influence the oral bioavailability of drug candidates. J. Med. Chem. 45, 2615-2623 (2002).
    • (2002) J. Med. Chem. , vol.45 , pp. 2615-2623
    • Veber, D.F.1
  • 60
    • 0034687231 scopus 로고    scopus 로고
    • Prediction of Drug Absorption Using Multivariate Statistics
    • Egan, W. J., Merz, K. M. & Baldwin, J. J. Prediction of Drug Absorption Using Multivariate Statistics. J. Med. Chem. 43, 3867-3877 (2000).
    • (2000) J. Med. Chem. , vol.43 , pp. 3867-3877
    • Egan, W.J.1    Merz, K.M.2    Baldwin, J.J.3
  • 61
    • 0035821596 scopus 로고    scopus 로고
    • Simple selection criteria for drug-like chemical matter
    • Muegge, I., Heald, S. L. & Brittelli, D. Simple selection criteria for drug-like chemical matter. J. Med. Chem. 44, 1841-1846 (2001).
    • (2001) J. Med. Chem. , vol.44 , pp. 1841-1846
    • Muegge, I.1    Heald, S.L.2    Brittelli, D.3
  • 62
    • 18244370266 scopus 로고    scopus 로고
    • A Bioavailability Score
    • Martin, Y. C. A Bioavailability Score. J. Med. Chem. 48, 3164-3170 (2005).
    • (2005) J. Med. Chem. , vol.48 , pp. 3164-3170
    • Martin, Y.C.1
  • 63
    • 84860359784 scopus 로고    scopus 로고
    • Finding the sweet spot: The role of nature and nurture in medicinal chemistry
    • Hann, M. M. & Keseru, G. M. Finding the sweet spot: the role of nature and nurture in medicinal chemistry. Nature Rev. Drug Discov. 11, 355-365 (2012).
    • (2012) Nature Rev. Drug Discov. , vol.11 , pp. 355-365
    • Hann, M.M.1    Keseru, G.M.2
  • 65
    • 84919663275 scopus 로고    scopus 로고
    • Prediction of synthetic accessibility based on commercially available compound databases
    • Fukunishi, Y., Kurosawa, T., Mikami, Y. & Nakamura, H. Prediction of synthetic accessibility based on commercially available compound databases. J Chem Inf Model 54, 3259-3267 (2014).
    • (2014) J Chem Inf Model , vol.54 , pp. 3259-3267
    • Fukunishi, Y.1    Kurosawa, T.2    Mikami, Y.3    Nakamura, H.4
  • 66
    • 84983527733 scopus 로고    scopus 로고
    • SwissSimilarity. A web tool for low to ultra high-throughput ligand-based virtual screening
    • Zoete, V., Daina, A., Bovigny, C. & Michielin, O. SwissSimilarity. A web tool for low to ultra high-throughput ligand-based virtual screening. J. Chem. Inf. Model. 58, 1399-1404 (2016).
    • (2016) J. Chem. Inf. Model. , vol.58 , pp. 1399-1404
    • Zoete, V.1    Daina, A.2    Bovigny, C.3    Michielin, O.4
  • 67
    • 84876588234 scopus 로고    scopus 로고
    • SwissSidechain: A molecular and structural database of non-natural sidechains
    • Gfeller, D., Michielin, O. & Zoete, V. SwissSidechain: a molecular and structural database of non-natural sidechains. Nucleic Acids Res. 41, D327-32 (2013).
    • (2013) Nucleic Acids Res. , vol.41 , pp. D327-D332
    • Gfeller, D.1    Michielin, O.2    Zoete, V.3
  • 68
    • 0038792211 scopus 로고    scopus 로고
    • New analytic approximation to the standard molecular volume defnition and its application to generalized Born calculations
    • Lee, M. S., Feig, M., Salsbury, F. R. & Brooks, C. L. New analytic approximation to the standard molecular volume defnition and its application to generalized Born calculations. J. Comput. Chem. 24, 1348-1356 (2003).
    • (2003) J. Comput. Chem. , vol.24 , pp. 1348-1356
    • Lee, M.S.1    Feig, M.2    Salsbury, F.R.3    Brooks, C.L.4
  • 69
    • 67650500988 scopus 로고    scopus 로고
    • CHARMM: The biomolecular simulation program
    • Brooks, B. R. et al. CHARMM: the biomolecular simulation program. J. Comput. Chem. 30, 1545-1614 (2009).
    • (2009) J. Comput. Chem. , vol.30 , pp. 1545-1614
    • Brooks, B.R.1
  • 70
    • 84931335504 scopus 로고    scopus 로고
    • Metrabase: A cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling
    • Mak, L. et al. Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling. J. Cheminform. 7, 31 (2015).
    • (2015) J. Cheminform. , vol.7 , pp. 31
    • Mak, L.1
  • 71
    • 84866259721 scopus 로고    scopus 로고
    • Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors
    • Poongavanam, V. V., Haider, N. N. & Ecker, G. F. G. Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors. Bioorg. Med. Chem. 20, 5388-5395 (2012).
    • (2012) Bioorg. Med. Chem. , vol.20 , pp. 5388-5395
    • Poongavanam, V.V.1    Haider, N.N.2    Ecker, G.F.G.3
  • 72
    • 84979586933 scopus 로고    scopus 로고
    • PubChem Substance and Compound databases
    • Kim, S. et al. PubChem Substance and Compound databases. Nucleic Acids Res. 44, D1202-13 (2016).
    • (2016) Nucleic Acids Res. , vol.44 , pp. D1202-D1213
    • Kim, S.1
  • 75
    • 0037204547 scopus 로고    scopus 로고
    • Prediction of intestinal permeability
    • Egan, W. J. & Lauri, G. Prediction of intestinal permeability. Adv. Drug Deliv. Rev. 54, 273-289 (2002).
    • (2002) Adv. Drug Deliv. Rev. , Issue.54 , pp. 273-289
    • Egan, W.J.1    Lauri, G.2
  • 76
    • 13844312649 scopus 로고    scopus 로고
    • ZINC-A free database of commercially available compounds for virtual screening
    • Irwin, J. J. & Shoichet, B. K. ZINC-A free database of commercially available compounds for virtual screening. J. Chem. Inf. Model. 45, 177-182 (2005).
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 177-182
    • Irwin, J.J.1    Shoichet, B.K.2
  • 77
    • 79960245348 scopus 로고    scopus 로고
    • Classifcation of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifers
    • Cheng, F. et al. Classifcation of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifers. J. Chem. Inf. Model. 51, 996-1011 (2011).
    • (2011) J. Chem. Inf. Model. , vol.51 , pp. 996-1011
    • Cheng, F.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.