Chemistry Reference
In-Depth Information
[240] Popelier PLA, Smith PJ. QSAR models based on quantum topological molecular similarity.
Eur. J. Med. Chem., 2006, 41: 862-873.
[241] Lamarche O, Platts JA, Hersey A. Theoretical prediction of partition coefficients
via
molecular electrostatic and electronic properties. J. Chem. Inf. Comput. Sci., 2004, 44: 848-
855.
[242] Kennewell EA, Willett P,Ducrot P, Luttmann C. Identification of target-specific
bioisosteric fragments from ligand protein crystallographic data. J. Comput. Aided Mol.
Des., 2006, 20: 385-394.
[243] Nicholls A, MacCuish NE, MacCuish JD. Variable selection and model validation of 2D
and 3D molecular descriptors. J. Comp. Aided Mol. Des., 2004, 18: 451-474
[244] Sidhu PS, Mosier PD, Zhou Q, Desai UR, On scaffold hopping: Challenges in the
discovery of sulfated small molecules as mimetics of glycosaminoglycans, Bioorganic &
Medicinal Chemistry Letters. 2013, 23: 355-359.
[245] ZhaoH, Scaffold selection and scaffold hopping in lead generation: a medicinal chemistry
perspective, Drug Discovery Today, 2007, 12: 149-155.
[246] Sun H, Tawa G and Wallqvist A, Classification of scaffold hopping approaches, Drug
Discovery Today, 2012, 17: 310-324.
[247] Brown N and Jacoby E, On scaffolds and hopping in medicinal chemistry. Mini Rev. Med.
Chem. 2006, 6: 1217-1229
[248] Mauser H and Guba W. Recent developments in
de novo
design and scaffold hopping.
Curr. Opin. Drug Discov. Dev. 2008, 11: 365-374
[249] Renner S, and Schneider GSm Scaffold-hopping potential of ligand-based similarity
concepts. ChemMedChem. 2006, 1: 181-185
[250] Zhang Q. and Muegge I. Scaffold hopping through virtual screening using 2D and 3D
similarity descriptors: ranking, voting, and consensus scoring. J. Med. Chem. 2006, 49:
1536-1548
[251] Wassermann AM and Bajorath J. Chemical substitutions that introduce activity cliffs across
different compound classes and biological targets. J. Chem. Inf. Model, 2010, 50: 1248-
1256.
[252] Brown N and Jacoby E, On scaffolds and hopping in medicinal Chemistry, Mini-Reviews
in Medicinal Chemistry, 2006, 6:1217-1220.
[253] Mauser H and Guba W. Recent developments in
de novo
design and scaffold hopping.
Curr. Opin. Drug Discov. Dev. 2008, 11: 365-374
[254] Wassermann AM and Bajorath J, Chemical substitutions that introduce activity cliffs across
different compound classes and biological targets. J. Chem. Inf. Model. 2010, 50: 1248-
1256
[255] Yang SY, Pharmacophore modeling and applications in drug discovery: challenges and
recent advances. Drug Discov. Today. 2010, 15: 444-450.
[256] Jerez JM, Jerez M, Garcia CG, Ballester S, Castro A, Combined use of pharmacophoric
models together with drug metabolism and genotoxicity
in silico
studies in the hit finding
process, J. Comput. Aided Mol. Des., 2013, 27:79-90.
[257] Dong X, Ebalunode JO, Yang SY, and Zheng W, Receptor-Based Pharmacophore and
Pharmacophore Key Descriptors for Virtual Screening and QSAR Modeling Current
Computer-Aided Drug Design, 2011, 7: 181-189
[258] Van Drie JH. Monty Kier and the origin of the pharmacophore concept. Internet Electron. J.
Mol. Des., 2007, 6: 271-279.
