Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process.
From the contents:
* Chemoinformatics in Lead Discovery * Molecular Complexity and Screening Set Design * Algorithmic Engines in Virtual Screening * Pharmacophore-Based Virtual Screening * Enhancing Hit Quality and Diversity * Molecular Diversity in Lead Discovery * In Silico Lead Optimization * Using Databases and Libraries * Combinational Libraries Based on Privileged Substructures * Strategies for Directed Compound Acquisition * Predictive QSAR Models in Database Mining * Drug Discovery in Academia - a Case Study
With the user rather than the developer of chemoinformatics software in mind, the successful application of computational tools for commonly encountered tasks is described in detail, and numerous real life examples are given. An invaluable resource for drug developers and medicinal chemists in academia and industry.
About the Author
Tudor I. Oprea is Professor of Biochemistry and Molecular Biology and Chief, Division of Biocomputing at the University of New Mexico School of Medicine, Albuquerque (USA). He was born in Timisoara (Romania) where he did all his studies including his Ph.D. thesis under the supervision of Francisc Schneider. He was a post-doctoral fellow at Washington University with Garland Marshall, and Los Alamos National Laboratory with Angel Garcia. He worked six years at AstraZeneca in Sweden, before moving to New Mexico as full Professor in 2002. He received the Hansch Award from the QSAR and Modeling Society in 2002. He is interested in chemoinformatics, virtual screening, QSAR, and lead and drug discovery.
