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Becker OM, Dhanoa DS, Marantz Y, Chen D, Shacham S, Cheruku S, et al. (June 2006). "An integrated in silico 3D model-driven discovery of a novel, potent, and selective amidosulfonamide 5-HT1A agonist (PRX-00023) for the treatment of anxiety and depression". Journal of Medicinal Chemistry. 49 (11): 3116–3135. doi:10.1021/jm0508641. PMID16722631.
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Capdeville R, Buchdunger E, Zimmermann J, Matter A (July 2002). "Glivec (STI571, imatinib), a rationally developed, targeted anticancer drug". Nature Reviews. Drug Discovery. 1 (7): 493–502. doi:10.1038/nrd839. PMID12120256. S2CID2728341.
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Shirai H, Prades C, Vita R, Marcatili P, Popovic B, Xu J, et al. (November 2014). "Antibody informatics for drug discovery". Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics. 1844 (11): 2002–2015. doi:10.1016/j.bbapap.2014.07.006. PMID25110827.
Tollenaere JP (April 1996). "The role of structure-based ligand design and molecular modelling in drug discovery". Pharmacy World & Science. 18 (2): 56–62. doi:10.1007/BF00579706. PMID8739258. S2CID21550508.
Waring MJ, Arrowsmith J, Leach AR, Leeson PD, Mandrell S, Owen RM, et al. (July 2015). "An analysis of the attrition of drug candidates from four major pharmaceutical companies". Nature Reviews. Drug Discovery. 14 (7): 475–486. doi:10.1038/nrd4609. PMID26091267. S2CID25292436.
Yu H, Adedoyin A (September 2003). "ADME-Tox in drug discovery: integration of experimental and computational technologies". Drug Discovery Today. 8 (18): 852–861. doi:10.1016/S1359-6446(03)02828-9. PMID12963322.
Imming P, Sinning C, Meyer A (October 2006). "Drugs, their targets and the nature and number of drug targets". Nature Reviews. Drug Discovery. 5 (10): 821–834. doi:10.1038/nrd2132. PMID17016423. S2CID8872470.
Recanatini M, Bottegoni G, Cavalli A (December 2004). "In silico antitarget screening". Drug Discovery Today: Technologies. 1 (3): 209–215. doi:10.1016/j.ddtec.2004.10.004. PMID24981487.
Scomparin A, Polyak D, Krivitsky A, Satchi-Fainaro R (November 2015). "Achieving successful delivery of oligonucleotides--From physico-chemical characterization to in vivo evaluation". Biotechnology Advances. 33 (6 Pt 3): 1294–1309. doi:10.1016/j.biotechadv.2015.04.008. PMID25916823.
Yuan Y, Pei J, Lai L (Dec 2013). "Binding site detection and druggability prediction of protein targets for structure-based drug design". Current Pharmaceutical Design. 19 (12): 2326–2333. doi:10.2174/1381612811319120019. PMID23082974.
Rishton GM (January 2003). "Nonleadlikeness and leadlikeness in biochemical screening". Drug Discovery Today. 8 (2): 86–96. doi:10.1016/s1359644602025722. PMID12565011.
Nicolaou CA, Brown N (September 2013). "Multi-objective optimization methods in drug design". Drug Discovery Today: Technologies. 10 (3): e427 –e435. doi:10.1016/j.ddtec.2013.02.001. PMID24050140.
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de Azevedo WF, Dias R (December 2008). "Computational methods for calculation of ligand-binding affinity". Current Drug Targets. 9 (12): 1031–1039. doi:10.2174/138945008786949405. PMID19128212.
Singh J, Chuaqui CE, Boriack-Sjodin PA, Lee WC, Pontz T, Corbley MJ, et al. (December 2003). "Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFbeta receptor kinase (TbetaRI)". Bioorganic & Medicinal Chemistry Letters. 13 (24): 4355–4359. doi:10.1016/j.bmcl.2003.09.028. PMID14643325.
Becker OM, Dhanoa DS, Marantz Y, Chen D, Shacham S, Cheruku S, et al. (June 2006). "An integrated in silico 3D model-driven discovery of a novel, potent, and selective amidosulfonamide 5-HT1A agonist (PRX-00023) for the treatment of anxiety and depression". Journal of Medicinal Chemistry. 49 (11): 3116–3135. doi:10.1021/jm0508641. PMID16722631.
Oda A, Tsuchida K, Takakura T, Yamaotsu N, Hirono S (2006). "Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes". Journal of Chemical Information and Modeling. 46 (1): 380–391. doi:10.1021/ci050283k. PMID16426072.
Deng Z, Chuaqui C, Singh J (January 2004). "Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions". Journal of Medicinal Chemistry. 47 (2): 337–344. doi:10.1021/jm030331x. PMID14711306.
Amari S, Aizawa M, Zhang J, Fukuzawa K, Mochizuki Y, Iwasawa Y, et al. (2006). "VISCANA: visualized cluster analysis of protein-ligand interaction based on the ab initio fragment molecular orbital method for virtual ligand screening". Journal of Chemical Information and Modeling. 46 (1): 221–230. doi:10.1021/ci050262q. PMID16426058.
Mauser H, Guba W (May 2008). "Recent developments in de novo design and scaffold hopping". Current Opinion in Drug Discovery & Development. 11 (3): 365–374. PMID18428090.
Schneider G, Fechner U (August 2005). "Computer-based de novo design of drug-like molecules". Nature Reviews. Drug Discovery. 4 (8): 649–663. doi:10.1038/nrd1799. PMID16056391. S2CID2549851.
Leis S, Schneider S, Zacharias M (2010). "In silico prediction of binding sites on proteins". Current Medicinal Chemistry. 17 (15): 1550–1562. doi:10.2174/092986710790979944. PMID20166931.
Böhm HJ (June 1994). "The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure". Journal of Computer-Aided Molecular Design. 8 (3): 243–256. Bibcode:1994JCAMD...8..243B. doi:10.1007/BF00126743. PMID7964925. S2CID2491616.
Liu J, Wang R (March 2015). "Classification of current scoring functions". Journal of Chemical Information and Modeling. 55 (3): 475–482. doi:10.1021/ci500731a. PMID25647463.
Murcko MA (December 1995). "Computational methods to predict binding free energy in ligand-receptor complexes". Journal of Medicinal Chemistry. 38 (26): 4953–4967. doi:10.1021/jm00026a001. PMID8544170.
Greer J, Erickson JW, Baldwin JJ, Varney MD (April 1994). "Application of the three-dimensional structures of protein target molecules in structure-based drug design". Journal of Medicinal Chemistry. 37 (8): 1035–1054. doi:10.1021/jm00034a001. PMID8164249.
Capdeville R, Buchdunger E, Zimmermann J, Matter A (July 2002). "Glivec (STI571, imatinib), a rationally developed, targeted anticancer drug". Nature Reviews. Drug Discovery. 1 (7): 493–502. doi:10.1038/nrd839. PMID12120256. S2CID2728341.
Hertzberg RP, Pope AJ (August 2000). "High-throughput screening: new technology for the 21st century". Current Opinion in Chemical Biology. 4 (4): 445–451. doi:10.1016/S1367-5931(00)00110-1. PMID10959774.
Tollenaere JP (April 1996). "The role of structure-based ligand design and molecular modelling in drug discovery". Pharmacy World & Science. 18 (2): 56–62. doi:10.1007/BF00579706. PMID8739258. S2CID21550508.
Waring MJ, Arrowsmith J, Leach AR, Leeson PD, Mandrell S, Owen RM, et al. (July 2015). "An analysis of the attrition of drug candidates from four major pharmaceutical companies". Nature Reviews. Drug Discovery. 14 (7): 475–486. doi:10.1038/nrd4609. PMID26091267. S2CID25292436.
Imming P, Sinning C, Meyer A (October 2006). "Drugs, their targets and the nature and number of drug targets". Nature Reviews. Drug Discovery. 5 (10): 821–834. doi:10.1038/nrd2132. PMID17016423. S2CID8872470.
Wang R, Gao Y, Lai L (2000). "LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design". Journal of Molecular Modeling. 6 (7–8): 498–516. doi:10.1007/s0089400060498. S2CID59482623.
Schneider G, Fechner U (August 2005). "Computer-based de novo design of drug-like molecules". Nature Reviews. Drug Discovery. 4 (8): 649–663. doi:10.1038/nrd1799. PMID16056391. S2CID2549851.
Böhm HJ (June 1994). "The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure". Journal of Computer-Aided Molecular Design. 8 (3): 243–256. Bibcode:1994JCAMD...8..243B. doi:10.1007/BF00126743. PMID7964925. S2CID2491616.
Capdeville R, Buchdunger E, Zimmermann J, Matter A (July 2002). "Glivec (STI571, imatinib), a rationally developed, targeted anticancer drug". Nature Reviews. Drug Discovery. 1 (7): 493–502. doi:10.1038/nrd839. PMID12120256. S2CID2728341.