Sentence examples for computer-aided molecular docking from inspiring English sources

Using structure-based drug design based on computer-aided molecular docking, the isophthalamide ring of 2 was replaced with a 1,4-dihydropyridine ring as a brain-targeting strategy.

We performed computer-aided molecular design employing our own docking program and used the strategy of stepwise experimental screening for the estimation of antithrombin and anticoagulant activities of the compounds with the best scoring functions.

He obtained his Ph.D. in 1990 from Syracuse University working in the area of computational chemistry, biophysics and computer-aided molecular modelling and drug design.

Computer-aided molecular design of new thrombin inhibitors was performed using our original docking program SOL, which is based on the genetic algorithm of global energy minimization in the framework of a Merck Molecular Force Field.

Many docking programs have been developed since the establishment of the computer-aided molecular design field.

Some computer-aided molecular design models have these features.

In this paper, a mathematical programming-based approach to computer-aided molecular design is presented.

The computer-aided molecular design of a rigid ring molecule has been performed.

Here, we integrate computer-aided molecular design to realize the actual design of novel fluids.

The platform is validated using a benchmark problems and a computer-aided molecular design (CAMD) problem.

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD).