Finding pharmaceutically relevant target conformations from an arbitrary set of protein
conformations remains a challenge in structure‐based virtual screening (SBVS). The growth …

Introduction: Ligand-based shape matching approaches have become established as
important and popular virtual screening (VS) techniques. However, despite their relative …

Interest in docking technologies has grown parallel to the ever increasing number and
diversity of 3D models for macromolecular therapeutic targets. Structure-Based Virtual …

Abstract Structure-based virtual screening (SBVS) via docking has been used to discover
active molecules for a range of therapeutic targets. Chemical and protein data sets that …

Abstract Structure-based virtual screening (SBVS) is a computational approach used in the
early-stage drug discovery campaign to search a chemical compound library for novel …

In this report, we present a novel virtual high-throughput screening methodology to assist in
computer-aided drug discovery. Our method, designated as SLIM, involves ligand-free …

Accounting for protein flexibility is an essential yet challenging component of structure‐
based virtual screening. Whereas an ideal approach would account for full protein and …

The protein structure-based virtual screening is typically accomplished using a molecular
docking procedure. However, docking is a fairly slow process that is limited by the available …

The identification and optimization of lead compounds are inalienable components in drug
design and discovery pipelines. As a powerful computational approach for the identification …

Virtual screening (VS) is an important component of cheminformatics and molecular
modeling. An abundance of structural information, indicated by both the ever-increasing …