Trends in Virtual Combinatorial Library Design

Title: Trends in Virtual Combinatorial Library Design

Volume: 9 Issue: 23

Author(s): Gisbert Schneider

Affiliation:

Keywords: de novo design, drug-likeness, molecular docking, similarity, virtual screening

Abstract: Recent developments in combinatorial molecular design using virtual screening methods are summarised. These include similarity-based compound clustering techniques, structure-based docking and scoring, and fragment-based de novo design. Three major trends have been identified: i) the design of small targetfocused compound libraries yielding activity-enriched sets of molecules; ii) advanced prediction methods for “drug-like” molecular properties complement activity predictions in the library design process, forming a multi-dimensional objective function; iii) “cherry picking” of selected products is increasingly used in lead generation and optimisation compared to purely educt-driven library design methods aiming at maximising structural diversity.

Cite this article as:

Schneider Gisbert, Trends in Virtual Combinatorial Library Design, Current Medicinal Chemistry 2002; 9 (23) . https://dx.doi.org/10.2174/0929867023368755