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 …

Receptor flexibility is a critical issue in structure-based virtual screening methods. Although
a multiple-receptor conformation docking is an efficient way to account for receptor flexibility …

Docking and scoring are critical issues in virtual drug screening methods. Fast and reliable
methods are required for the prediction of binding affinity especially when applied to a large …

Computationally efficient structure-based virtual screening methods have recently been
reported that seek to find effective means to utilize experimental structure information without …

Structured‐based drug design has traditionally relied on a single receptor structure as a
target for docking and screening studies. However, it has become increasingly clear that in …

Shape-based methods for aligning and scoring ligands have proven to be valuable in the
field of computer-aided drug design. Here, we describe a new shape-based flexible ligand …

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 …

Computer-aided strategies are useful for reducing the costs and increasing the success-rate
in drug discovery. Among these strategies, methods based on pharmacophores (an …

Structure-based virtual screening (VS) is often time-intensive. To be predictive, docking of
small molecules to a target structure requires adequate orientational and conformational …

A protocol was devised in which FRED, DOCK, and Surflex were combined in a multistep
virtual ligand screening (VLS) procedure to screen the pocket of four different proteins. One …