Literature DB >> 20428926

Overview of the perspectives devoted to tautomerism in molecular design.

Yvonne Connolly Martin1.   

Abstract

This communication summarizes the important points made in each contribution. They show that there remain issues in the cheminformatic handling of tautomers and predicting the relative energies of various tautomers.

Mesh：

Substances：

Year:  2010        PMID： 20428926     DOI： 10.1007/s10822-010-9357-1

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  2 in total

1.  Influence of protonation, tautomeric, and stereoisomeric states on protein-ligand docking results.

Authors:  Tim ten Brink; Thomas E Exner
Journal:  J Chem Inf Model       Date:  2009-06       Impact factor: 4.956

2.  Tautomer enumeration and stability prediction for virtual screening on large chemical databases.

Authors:  Francesca Milletti; Loriano Storchi; Gianluca Sforna; Simon Cross; Gabriele Cruciani
Journal:  J Chem Inf Model       Date:  2009-01       Impact factor: 4.956
  2 in total
  1 in total

1.  Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution.

Authors:  Marcus Wieder; Josh Fass; John D Chodera
Journal:  Chem Sci       Date:  2021-07-19       Impact factor: 9.825
  1 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.