By Arup Ghose, Vellerkad Viswanadhan

This article lines advancements in rational drug discovery and combinatorial library layout with contributions from 50 best scientists in academia and who supply assurance of simple rules, layout suggestions, methodologies, software program instruments and algorithms, and purposes. It outlines the basics of pharmacophore modelling and 3D Quantitative Structure-Activity Relationships (QSAR), classical QSAR, and aim protein structure-based layout tools.

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12. The complex re- Figure 12 Schematic representation of “one variable at a time” compound optimization. 18 Hobbs and Guo Figure 13 Large combinatorial libraries reveal the relationship between variables. Concepts and Implementation Strategies 19 lationship between structure and biological activity is elucidated by evaluating the impact of structural variables one at a time. This approach, termed OVAT (one variable at a time), can be successful, but only when the variables are completely independent.

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