Chemistry Reference
In-Depth Information
[449] Pérez-Nueno VI, Ritchie DW, Borrell JI, Teixidó J. Clustering and classifying diverse HIV
entry inhibitors using a novel consensus shape-based virtual screening approach: further
evidence for multiple binding sites within the CCR5 extracellular pocket. J. Chem. Inf.
Model., 2008, 48: 2146-2165.
[450] Pérez-Nueno VI, Ritchie DW, Rabal O, Pascual R, Borrell JI, Teixidó J. Comparison of
ligand-based and receptor-based virtual screening of HIV entry inhibitors for the CXCR4
and CCR5 receptors using 3D ligand shape matching and ligand-receptor docking. J. Chem.
Inf. Model., 2008, 48: 509-533.
[451] Cai W, Xu J, Shao X, Leroux V, Beautrait A, Maigret B. SHEF: a vHTS geometrical filter
using coefficients of spherical harmonic molecular surfaces. J. Mol. Model., 2008, 14: 393-
401.
[452] Beautrait A, Leroux V, Chavent M, Ghemtio L, Devignes MD, Smaïl-Tabbone M, Cai W,
Shao X, Moreau G, Bladon P, Yao J, Maigret B. Multiple-step virtual screening using
VSMG:overview and validation of fast geometrical matching enrichment. J. Mol. Model.,
2008, 14: 135-148.
[453] Moitessier N, Englebienne P, Lee D, Lawandi J, Corbeil CR. Towards the development of
universal, fast and highly accurate docking/scoring methods: a long way to go. Br. J.
Pharmacol. 2008, 153: S7-S26.
[454] Warren GL, Andrews CW, Capelli AM, Clarke B, LaLonde J, Lambert MH, Lindvall M,
Nevins N, Semus SF, Senger S, Tedesco G, Wall ID, Woolven JM, Peishoff CE, Head M
S. A critical assessment of docking programs and scoring functions. J. Med. Chem., 2006,
49: 5912-5931.
[455] Kellenberger E, Rodrigo J, Muller P, Rognan D. Comparative evaluation of eight docking
tools for docking and virtual screening accuracy. Proteins, 2004, 57: 225-242.
[456] Cozzini, P, Kellogg GE, Spyrakis F, Abraham DJ, Costantino G, Emerson A, Fanelli F.;
Gohlke H, Kuhn LA, Morris GM, Orozco M, Pertinhez TA, Rizzi M, Sotriffer CA. Target
flexibility: an emerging consideration in drug discovery and design. J. Med. Chem., 2008,
51: 6237-6255.
[457] Beautrait A, Leroux V, Chavent M, Ghemtio L, Devignes MD, Smaïl-Tabbone M, Cai, W,
Shao X, Moreau G, Bladon P, Yao J, Maigret B. Multiple-step virtual screening using
VSMG: overview and validation of fast geometrical matching enrichment. J. Mol. Model.,
2008, 14: 135-148.
[458] Cannon EO, Nigsch F,Mitchell JBO. A novel hybrid ultrafast shape descriptor method for
use in virtual screening. Chem. Cent. J., 2008, 2: 3-5.
[459] Tiwari A, Sekhar AK. Workflow based framework for life science informatics. Comput.
Biol. Chem., 2007, 31: 305-319.
[460] Berthold MR, Cebron N, Dill F, Gabriel TR, Kötter T, Meinl T, Ohl P, Thiel K, Wiswedel
B. KNIME - The Konstanz Information Miner. SIGKDD Explorations, 2008, 11: 26-31.
[461] Pipeline Pilot Accelrys Inc., San Diego, CA, USA.
[462 Hassan M, Brown RD, Varma-O'brien S, Rogers D. Cheminformatics analysis and learning
in a data pipelining environment. Mol. Divers, 2006, 10: 283-99.
[463] Ghemtio L, Smail-Tabbone M, Devignes MD, Souchet M, Maigret B. In:
A KDD approach
for designing filtering strategies to improve virtual screening
, Procedings of the KDIR
International Conference on Knowledge Discovery and Information Retrieval, Madeira,
Portugal, 2009-10-06, 2009-10-09; F. Ana, Ed; INSTIC: Madeira, Portugal,
2009
.
