Surflex is a fully automatic flexible molecular docking algorithm that combines the scoring
function from the Hammerhead docking system with a search engine that relies on a surface …

The Surflex flexible molecular docking method has been generalized and extended in two
primary areas related to the search component of docking. First, incorporation of a small …

Background: Molecular docking seeks to predict the geometry and affinity of the binding of a
small molecule to a given protein of known structure. Rigid docking has long been used to …

A thorough evaluation of some of the most advanced docking and scoring methods currently
available is described, and guidelines for the choice of an appropriate protocol for docking …

We have performed a comparative assessment of several programs for flexible molecular
docking: DOCK 4.0, FlexX 1.8, AutoDock 3.0, GOLD 1.2 and ICM 2.8. This was …

In this paper we describe the search strategies developed for docking flexible molecules to
macomolecular sites that are incorporated into the widely distributed DOCK software …

Molecular docking is the most practical approach to leverage protein structure for ligand
discovery, but the technique retains important liabilities that make it challenging to deploy on …

The Chemscore function was implemented as a scoring function for the protein–ligand
docking program GOLD, and its performance compared to the original Goldscore function …

A database consisting of 780 ligand− receptor complexes, termed SB2010, has been
derived from the Protein Databank to evaluate the accuracy of docking protocols for …

Chapter 1 is a tutorial on small molecules docking to proteins primarily. Determination of the
structure of ligand‐receptor complexes is important to computer‐aided drug design. Topics …