Chemistry Reference
In-Depth Information
[34
]
Sciabola S, Carosati E, Baroni M, Mannhold R. Comparison of Ligand-Based and Structure-Based 3D-QSAR: A Case
Study on (Aryl-)Bridged 2-Aminobenzonitriles Inhibiting HIV-1 Reverse Transcriptase. J. Med. Chem. 2005; 48: 3756-
3767.
[35
]
Cianchetta G, Singleton RW, Zhang M, Wildgoose M, Giesing D, Fravolini A, Cruciani G, Vaz RJ. A pharmacophore
hypothesis for P-glycoprotein substrate recognition using GRIND-based 3D-QSAR. J. Med. Chem. 2005; 48: 2927-2935.
[36] Fontaine F, Pastor M, Zamora I, Sanz F. Anchor-GRIND: Filling the gap between standard 3D-QSAR and the GRid-
INdependent Descriptors.
J. Med. Chem. 2005; 48: 2687-2694.
[37] Li Q, Jørgensen FS, Oprea T, Brunak S, Taboureau O. hERG classification model based on a combination of support
vector machine method and GRIND descriptors.. Mol. Pharm. 2008 ; 5: 117-127.
[38] Vyas V, Jain A, Jain A, Gupta A. Virtual Screening: A Fast Tool for Drug Design. Sci Pharm. 2008; 76: 333-360.
[39] Ahlstrm MM, Ridderstrm M, Luthman K, Zamora I. Virtual Screening and Scaffold Hopping Based on GRID Molecular
Interaction Fields.
J. Chem. Inf. Model. 2005; 45: 1313-1323.
[40] Schneider G, Böhm H. Virtual screening and fast automated docking methods. Drug Discov. Today. 2002;7:64-70.
[41] Neves MAC, Dinis TCP, Colombo G, Sa ML, Fast M. Fast Three Dimensional Pharmacophore Virtual Screening of New
Potent Non-Steroid Aromatase Inhibitors J. Med. Chem. 2009; 52: 143-150.
[42] Wolohan PRN, Clark RD. Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA. J.
Computer-Aided Mol. Design 2003;17: 65-76.
[43] MODI S. Computational approaches to the understanding of ADMET properties and problems.. Drug Discov. Today.
2003; 8: 621-623.
[44] O'Brien SE, Groot MJ. Greater than the sum of its parts: combining models for useful ADMET prediction.. J. Med. Chem.
2005; 48: 1287-1291.
[45]. Cruciani G., Pastor M, Guba W. VolSurf: a new tool for the pharmacokonetic optimization of lead compounds. . Eur. J.
Pharm. Sci. 2000; 2: S29-S39.
[46] Cruciani G, Crivori P, Carrupt PA, Testa B. Cruciani G, Crivori P, Carrupt PA, Testa B. J. Mol. Struct., 503, 17. 2000. J.
Mol. Struct. 2000; 503: 17-30.
[47
]
Doddareddy MR, Cho YS, Koh HY, Kim DH, Pae AN. In silico renal clearance model using classical Volsurf approach. J.
Chem. Inf. Model. 2006; 46: 1312-1320.
[48] Van de Waterbeemd H, Lennernäs H, Artursson P. Drug Bioavailability: Estimation of Solubility, Permeability,
Absorption and Bioavailability, 2003; WILEY-VCH, Weinheim.
[49
]
Milletti F, Storchi L, Sforna G, Cruciani G, New and Original p
K
a
Prediction Method Using Grid Molecular Interaction
Fields. J. Chem. Inf. Model. 2007; 47: 2172-2181.
