We've updated our Privacy Policy to make it clearer how we use your personal data.

We use cookies to provide you with a better experience. You can read our Cookie Policy here.

Advertisement
A Molecular-Modeling Toolbox Aimed at Bridging the Gap Between Medicinal Chemistry and Computational Sciences
News

A Molecular-Modeling Toolbox Aimed at Bridging the Gap Between Medicinal Chemistry and Computational Sciences

A Molecular-Modeling Toolbox Aimed at Bridging the Gap Between Medicinal Chemistry and Computational Sciences
News

A Molecular-Modeling Toolbox Aimed at Bridging the Gap Between Medicinal Chemistry and Computational Sciences

Read time:
 

Want a FREE PDF version of This News Story?

Complete the form below and we will email you a PDF version of "A Molecular-Modeling Toolbox Aimed at Bridging the Gap Between Medicinal Chemistry and Computational Sciences"

First Name*
Last Name*
Email Address*
Country*
Company Type*
Job Function*
Would you like to receive further email communication from Technology Networks?

Technology Networks Ltd. needs the contact information you provide to us to contact you about our products and services. You may unsubscribe from these communications at any time. For information on how to unsubscribe, as well as our privacy practices and commitment to protecting your privacy, check out our Privacy Policy

Abstract
In the current era of high-throughput drug discovery and development, molecular modeling has become an indispensable tool for identifying, optimizing and prioritizing small-molecule drug candidates. The required background in computational chemistry and the knowledge of how to handle the complex underlying protocols, however, might keep medicinal chemists from routinely using in silico technologies. Our objective is to encourage those researchers to exploit existing modeling technologies more frequently through easy-to-use graphical user interfaces. In this account, we present two innovative tools (which we are prepared to share with academic institutions) facilitating computational tasks commonly utilized in drug discovery and development: the VirtualDesignLab estimates the binding affinity of small molecules by simulating and quantifying their binding to the three-dimensional structure of a target protein; and the MD Client launches molecular dynamics simulations aimed at exploring the time-dependent stability of ligand-protein complexes and provides residue-based interaction energies. This allows medicinal chemists to identify sites of potential improvement in their candidate molecule. As a case study, we present the application of our tools towards the design of novel antagonists for the FimH adhesin.

The article is published online in the International Journal of Molecular Sciences and is free to access.

Advertisement