drug design – TechConnect Briefs

Biomolecule Electrostatic Optimization with an Implicit Hessian

Bardhan J.P., Lee J-H., Altman M.D., Leyffer S., Benson S., Tidor B., White J.K., Massachusetts Institute of Technology, US

Computational rational drug design is the application of computer simulation techniques to improve screening processes for new drugs or to design them de novo. The goal is to identify molecules that have high affinity and [...]

Docking and Drug Discovery

Irwin J., Lorber D.M., McGovern S.L., Wei B., Shoichet B.K., Northwestern University, US

Molecular docking screens large databases of small molecules by orienting and scoring them in the binding site of a protein. Top-ranked molecules may be tested for binding affinity in vitro, and may become lead compounds, [...]

Biotechnology and Drug Discovery: Two Years Into the Third Millennium

Bussiere D., Krause K., Chiron Corporation, US

The field of drug discovery is extremely complex and ever changing, with new methodologies and technologies being introduced constantly. The following paper provides an introduction to the field as well as the cutting-edge work being [...]