Sentence examples for medicinal and computational from inspiring English sources

The analysis of high-throughput screening data poses significant challenges to medicinal and computational chemists.

This sort of decomposition of molecular structures, i.e. MCES, linkers and R-groups, follows a common practice in the field of medicinal and computational chemistry.

This structural difference has been exploited for the rational design of potent and selective COX-2 inhibitors by both medicinal and computational chemistry [23-25 [23-25

Therefore, we solicited 11 bench-based medicinal and computational chemists to score 119 lead-like molecules synthesized by same medicinal chemists.

Irrespective of the starting material database, we obtained a good agreement between average of medicinal and computational chemist scores for the ensemble of compounds; as well as between all chemists and SYLVIA SA scores with a correlation of 0.7.

It is a routine and yet crucial task for medicinal and computational chemists to carefully check whether a compound of interest is truly novel, i.e. it has not been published in scientific literature, claimed in patents, offered by compound vendors, etc.

In this article we discuss the pros and cons of medicinal chemists undertaking three-dimensional (3D) computer-aided drug design (CADD) activities for themselves, from the viewpoint of both medicinal chemists and computational chemists.

In addition, combining medicinal chemistry, pharmacological experiments and computational studies, we have investigated the effects of different modifications on ring A and on the side chain of 4-methylenesteroid derivatives toward PXR modulation.

ZENODO: Programs for chemoinformatics and computational medicinal chemistry, doi: 10.5281/zenodo.8451.

ZENODO: Data sets for chemoinformatics and computational medicinal chemistry, doi: 10.5281/zenodo.8455.

In 2012, we reported 30 compound data sets and/or programs developed in our laboratory in a data article and made them freely available to the scientific community to support chemoinformatics and computational medicinal chemistry applications.