A team of Vanderbilt researchers has created a new series of drug candidates against a hard-to-target receptor involved in the formation of blood clots. The research, spearheaded by the labs of Jens ...

Post-doc Computer-Aided Drug Design. The successful candidate will develop and apply Computer-Aided Drug Design (CADD) methodologies to advance drug discovery projects. Their work ...

The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed ...

Accurate estimation of protein–ligand binding affinity is the cornerstone of computer-aided drug design. We present a universal physics-based scoring function, named SQM2.20, addressing key terms of ...

Cresset has released Flare V12, a new version of its computer-aided drug design (CADD) solution for the discovery, design and ...

A new $1.5 million award from the National Institutes of Health will allow a University of Arkansas chemist to develop mathematical models to improve the reliability and efficiency of computer-aided ...

Exploring the mechanisms of self-made Kuiyu Pingchang recipe for the treatment of ulcerative colitis and irritable bowel syndrome using a network pharmacology-based approach and molecular docking.

In the ERC project HelixMold, a team from TU Graz developed a method for the computer-based design of artificial proteins, with a focus on custom biocatalysts for pharmaceutical applications or the ...

The aerospace and electronics industries have long applied computational models to not only design airplanes and chips, but also to simulate and optimize their performance. There have, until recently, ...

One of the most influential science studies of all time started with a modest minicomputer, some simulated boxes of water molecules, and a grand vision for computer-aided chemistry. The year was 1982.