A Molecular-Modeling Toolbox Aimed at Bridging the Gap Between Medicinal Chemistry and Computational Sciences
News Apr 08, 2013
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.
U.S. Study of Dapivirine Ring in Lactating Women Finds Little Drug Gets Into Breast MilkNews
The antiretroviral drug dapivirine that is released from an experimental vaginal ring to protect against HIV is absorbed in very low concentrations into breastmilk.READ MORE
CRISPR Reveals New Targets for Promising Cancer DrugsNews
Novel screening method identifies new drug targets that could potentially enhance the effectiveness of PD-1 checkpoint inhibitors, a promising new class of cancer immunotherapy.READ MORE
Cell Recycling System Offers Therapeutic Entry Point for Rare Disease TreatmentNews
Scientists have demonstrated how an investigational drug works against a rare, fatal genetic disease, Niemann-Pick type C1 (NPC1).READ MORE
Comments | 0 ADD COMMENT
EMBL Conference: European Conference of Life Science Funders and Foundations
Apr 19 - Apr 20, 2018
EMBL Course: Introduction to Next Generation Sequencing
Apr 09 - Apr 12, 2018
EMBL Course: RNA Sequencing Library Preparation - How Low Can You Go?
Mar 19 - Mar 23, 2018
EMBL Course: Analysis and Integration of Transcriptome and Proteome Data
Mar 12 - Mar 16, 2018