In conjunction with the recent American Chemical Society symposium titled “Docking and
Scoring: A Review of Docking Programs” the performance of the DOCK6 program was …

In structure-based virtual screening, compound ranking through a consensus of scores from
a variety of docking programs or scoring functions, rather than ranking by scores from a …

Abstract Machine learning-based scoring functions (MLSFs) have attracted extensive
attention recently and are expected to be potential rescoring tools for structure-based virtual …

Background Interaction fingerprints (IFP) have been repeatedly shown to be valuable tools
in virtual screening to identify novel hit compounds that can subsequently be optimized to …

Virtual Screening (VS) is designed to prospectively help identifying potential hits, ie,
compounds capable of interacting with a given target and potentially modulate its activity …

A major goal in drug design is the improvement of computational methods for docking and
scoring. The Community Structure Activity Resource (CSAR) aims to collect available data …

Measures of structural similarity play an important role in chemoinformatics for applications
such as similarity searching, database clustering and molecular diversity analysis. A …

The Community Structure–Activity Resource (CSAR) recently held its first blinded exercise
based on data provided by Abbott, Vertex, and colleagues at the University of Michigan, Ann …

This chapter reviews the use of molecular fingerprints for chemical similarity searching. The
fingerprints encode the presence of 2D substructural fragments in a molecule, and the …