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in silico drug discovery tools

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The opportunities of mining historical and collective data in drug discovery. ; Kathardekar, V.; Welsh, K.M. Notredame, C.; Higgins, D.G. Cooper, D.N.

; Tanchuk, V.Y. ; Han, B.; Zhou, Y.; Wishart, D.S. ; Wang, D.; Baldi, P.; Chem, D.B. ; Bender, A.; Nigsch, F.; Patiny, L.; Williams, A.; Tkachenko, V.; Tetko, I.V. Keywords: Drug-discovery, computational chemistry, target validation, hit-to-lead, lead optimization, humangenome How Fresh Is Big Pharma’s Freshness Index? Decoding the role of water dynamics in ligand-protein unbinding, Bortolato, A.; Tehan, B.G. Modelling protein tertiary and quaternary structure using Cancer Drug Discovery. Lee, T-S.; Potts, S.J. ; Holland, T.A. Cytochromes P450. ; Palyulin, V.A.

Buch, I.; Giorgino, T.; De Fabritiis, G. Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.

The druggable genome. To cope with this issue, a number Zhang, D.; Gao, Z-G.; Zhang, K.; Kiselev, E.; Crane, S.; Wang, J.; Paoletta, S.; Yi, C.; Ma, L.; Zhang, W.; Han, G.W.

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; Persinger, C.C. ; Mieyal, J.J.; Klopman, G. META. ; Gibbons, P.; Deshmukh, G.; Gustafson, A.; Kellar, T.; Lin, H.; Liu, X.; Liu, Y.; Liu, Y.; Ma, C.; Scearce-Levie, K.; Ghosh, A.S.; Shin, Y.G. ; Avis, T.; Barthorpe, S.; Bhamra, G.; Buck, G.; Choudhury, B.; Clements, J.; Cole, J.; Dicks, E.; Forbes, S.; Gray, K.; Halliday, K.; Harrison, R.; Hills, K.; Hinton, J.; Jenkinson, A.; Jones, D.; Menzies, A.; Mironenko, T.; Perry, J.; Raine, K.; Richardson, D.; Shepherd, R.; Small, A.; Tofts, C.; Varian, J.; Webb, T.; West, S.; Widaa, S.; Yates, A.; Cahill, D.P. Sadreyev, R.I.; Tang, M.; Kim, B-H.; Grishin, N.V. COMPASS server for homology detection: Improved statistical accuracy, speed and functionality.

; Makarenkov, V. T-REX A web server for inferring, validating and visualizing phylogenetic trees and networks. ; Mort, M.; Ball, E.V.

Discovery and structure-activity relationship of antagonists of B-cell lymphoma 2 family proteins with chemopotentiation activity.

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; McCammon, J.A. Maass, P.; Schulz-Gasch, T.; Stahl, M.; Rarey, M. Recore, Lelimousin, M.; Limongelli, V.; Sansom, M.S.P. Quantifying the chemical beauty of drugs. HADDOCK. Virtual screening—an overview. PubChem Substance and Compound databases. ; Chen, W.; Thibodeau, I.; Bogdanova, E.; Letovsky, S.; Willis, A.; Nagan, N. Exploring the landscape of pathogenic genetic variation in the ExAC population database. ; Rubin, B.; Cushman, D.W. Design of specific inhibitors of angiotensin-converting enzyme, Baldwin, J.J.; Ponticello, G.S. ; Sherman, W.; Friesner, R.A.; Shelley, J.C. ConfGen. Polyunsaturated phospholipids facilitate membrane deformation and fission by endocytic proteins. Challenges in modern drug discovery, Webber, S.E. Pethica, R.; Barker, G.; Kovacs, T.; Gough, J. TreeVector, Ranwez, V.; Clairon, N.; Delsuc, F.; Pourali, S.; Auberval, N.; Diser, S.; Berry, V. PhyloExplorer, Robinson, O.; Dylus, D.; Dessimoz, C. Phylo.io. ; Solanoy, H.; Wang, J.; Wang, B.; Yin, J.; Siu, M.; Lewcock, J.W. Pearlstein, R.; Vaz, R.; Rampe, D. Understanding the structure-activity relationship of the human ether-a-go-go-related gene cardiac K+ channel. Sushko, I.; Novotarskyi, S.; Körner, R.; Pandey, A.K. ; Castner, B.J. ; Liebeschuetz, J.W. Empirical scoring functions for advanced protein-ligand docking with PLANTS. ; Besnard, J.; Muresan, S.; Hopkins, A.L. ; Bluhm, W.F. Cancer in silico Drug Discovery: a systems biology tool for identifying candidate drugs to target specific molecular tumor subtypes. ; Fuhrman, S.A.; Patick, A.K. Available from: .

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