Computer aided drug discovery

RACHEL (Real-time Automated Combinatorial Heuristic Enhancement of Lead compounds) is a lead optimization package [1] designed to optimize weak-binding lead compounds in an automated, combinatorial fashion. RACHEL incorporates numerous technological advances that enhance its ability to refine ligands. These technologies compensate for the difficulties inherent to computer-aided drug discovery, and they are discussed below in detail. 

Fig. 16.5 Computer-aided drug discovery workflow based on combination of QSAR modeling and consensus database mining as applied to the discovery of novel anticonvulsants [10]. The workflow emphasizes the importance of model validation and applicability domain in ensuring high hit rates as a result of database mining with predictive QSAR models.

Scott D. Bembenek Computer Aided Drug Discovery and... 

Daniel Pick Computational Science Research Center, San Diego State University, San Diego, California, USA Charles H. Reynolds Computer Aided Drug Discovery, Johnson Johnson Pharmaceutical Research Development, L.L.C., Spring House, Pennsylvania, USA... 

Nicolaou, C. A., Pattichis, C. S. (2006) Molecular substructure mining approaches for computer-aided drug discovery a review. Proceedings of the 2006 ITAB Conference, October 26-28, Ioannina, Greece. 

Computer-aided Drug Discovery, Novartis Institutes for Biomedical Research,... 

Meek PJ, Liu Z, Tian L, Wang CY, Welsh WJ, Zauhar RJ. Shape signatures Speeding up computer aided drug discovery. Drug Discov Today 2006 11 895-904. 

Novartis Pharma AG, Basel, Switzerland Bernard Pirard Computer-Aided Drug Discovery, Global Discovery Chemistry, Novartis Institute for Biomedical Research, Basel, Switzerland N.P. Savchuk ChemDiv, Inc., San Diego, CA, USA Gunther Scheel Novartis Institutes for BioMedical Research,... 

Rognan D (2011) Fragment-based approaches and computer-aided drug discovery. Top Curr Chem. doi 10.1007/128 182... 

Fragment-Based Approaches and Computer-Aided Drug Discovery... 

Costanzi, S. (2008) On the applicability of GPCR homology models to computer-aided drug discovery a comparison between in sUico and crystal structures of the beta2-adrenergic receptor. Journal of Medicinal Chemistry, 51 (10), 2907-2914. 

Kapetanovic IM (2008) Computer-aided drug discovery and development (CADDD) In silico-chemico-biological approach. Chem Biol Interact 171 165-176... 

Talele TT, Khedkar SA, Rigby AC (2010) Successful applications of computer aided drug discovery moving drugs from concept to the clinic. Curr Top Med Chem 10 127-141 Van Drie JH (2007) Computer-aided drug design the next 20 years. J Comput Aided Mol Des 21 591-601... 

Computer-aided drug discovery Virtual screening and free energy calculations applied to the search for MIF inhibitors... 

Presently, 3D searching is viewed as established technology, which is widely used in computer-aided drug discovery. The industry enjoys a wealth of 3D searching software utilized in different areas to address a variety of problems. These approaches are briefly discussed in the following sections. 

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