Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

Computer-aided drug design (CADD) is an emerging field that has drawn a lot of interest
because of its potential to expedite and lower the cost of the drug development process …

Molecular docking methodology explores the behavior of small molecules in the binding site
of a target protein. As more protein structures are determined experimentally using X-ray …

Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …

We present a methodology for defining and optimizing a general force field for classical
molecular simulations, and we describe its use to derive the Open Force Field 1.0. 0 small …

Automated docking of drug-like molecules into receptors is an essential tool in structure-
based drug design. While modeling receptor flexibility is important for correctly predicting …

The process of hunt of a lead molecule is a long and a tedious process and one is often
demoralized by the endless possibilities one has to search through. Fortunately …

The AutoDock suite provides a comprehensive toolset for computational ligand docking and
drug design and development. The suite builds on 30 years of methods development …

We describe the testing and release of AutoDock4 and the accompanying graphical user
interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several …

A critical barrier to entry into structure-based virtual screening is the lack of a suitable, easy
to access database of purchasable compounds. We have therefore prepared a library of 727 …