Chemoinformatic Tools for Library Design and the Hit‐to‐Lead Process: A User's Perspective
Robert A. Goodnow, Paul Gillespie, Konrad Bleicher · Methods and principles in medicinal chemistry · 2005
This chapter contains sections titled: The Need for Leads: The Sources of Leads and the Challenge to Find Them Property Predictions Prediction of Solubility Druglikeness Are There Differences between Drugs and Nondrugs? Is the Problem Tractable within a Single Program? Do We Have a Training Set that Will Allow Us to Address the Issue? Approaches to the Prediction of Druglikeness Frequent Hitters Identification of a Lead Series The Hit-to-lead Process Prioritization of Hits Identification of Analogs Additional Assays Leads from Libraries: General Principles, Practical Considerations Druglikeness in Small-molecule Libraries Data Reduction and Viewing for Virtual Library Design Druglikeness Complexity and Andrews' Binding Energy Solubility Polar Surface Area Number of Rotatable Bonds hERG Channel Binding Chemoinformatic Analysis of the Predicted Hansch Substituent Constants of the Diversity Reagents for Design of Vector Exploration Libraries Targeting Libraries by Virtual Screening Combinatorial Design Based on Biostructural Information Ligand-based Combinatorial Design: The RADDAR Approach Virtual Screening of Small-molecule Library with Peptide-derived Pharmacophores Chemoinformatic Tools and Strategies to Visualize Active Libraries Visualization of Library Designs during Hit-to-lead Efforts Summary and Outlook for Chemoinformatically Driven Lead Generation