Lewis R - Search Results

1

Gazing into the crystal ball; the future of computer-aided drug design.

Martin E, Ertl P, Hunt P, Duca J, Lewis R. Martin E, et al. Among authors: lewis r. J Comput Aided Mol Des. 2012 Jan;26(1):77-9. doi: 10.1007/s10822-011-9487-0. Epub 2011 Nov 17. J Comput Aided Mol Des. 2012. PMID: 22089332 No abstract available.

2

The graphical representation of ADME-related molecule properties for medicinal chemists.

Ritchie TJ, Ertl P, Lewis R. Ritchie TJ, et al. Among authors: lewis r. Drug Discov Today. 2011 Jan;16(1-2):65-72. doi: 10.1016/j.drudis.2010.11.002. Epub 2010 Nov 10. Drug Discov Today. 2011. PMID: 21074634 Review.

3

IADE: a system for intelligent automatic design of bioisosteric analogs.

Ertl P, Lewis R. Ertl P, et al. Among authors: lewis r. J Comput Aided Mol Des. 2012 Nov;26(11):1207-15. doi: 10.1007/s10822-012-9609-3. Epub 2012 Sep 28. J Comput Aided Mol Des. 2012. PMID: 23053736

4

FOCUS--Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.

Stiefl N, Gedeck P, Chin D, Hunt P, Lindvall M, Spiegel K, Springer C, Biller S, Buenemann C, Kanazawa T, Kato M, Lewis R, Martin E, Polyakov V, Tommasi R, van Drie J, Vash B, Whitehead L, Xu Y, Abagyan R, Raush E, Totrov M. Stiefl N, et al. Among authors: lewis r. J Chem Inf Model. 2015 Apr 27;55(4):896-908. doi: 10.1021/ci500598e. Epub 2015 Apr 13. J Chem Inf Model. 2015. PMID: 25816021

5

Boosting Pose Ranking Performance via Rescoring with MM-GBSA.

Greenidge PA, Lewis RA, Ertl P. Greenidge PA, et al. Chem Biol Drug Des. 2016 Sep;88(3):317-28. doi: 10.1111/cbdd.12763. Epub 2016 May 10. Chem Biol Drug Des. 2016. PMID: 27061970

6

Building Compound Archives for the Future.

Lewis R, Deheuvels J, Ertl P, Pirard B, Sirockin F. Lewis R, et al. Mol Inform. 2016 Dec;35(11-12):580-582. doi: 10.1002/minf.201600042. Epub 2016 Jun 1. Mol Inform. 2016. PMID: 27870238

7

Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.

Sherborne B, Shanmugasundaram V, Cheng AC, Christ CD, DesJarlais RL, Duca JS, Lewis RA, Loughney DA, Manas ES, McGaughey GB, Peishoff CE, van Vlijmen H. Sherborne B, et al. J Comput Aided Mol Des. 2016 Dec;30(12):1139-1141. doi: 10.1007/s10822-016-9996-y. Epub 2016 Dec 24. J Comput Aided Mol Des. 2016. PMID: 28013427

8

Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity.

Schneider N, Lewis RA, Fechner N, Ertl P. Schneider N, et al. ChemMedChem. 2018 Jul 6;13(13):1315-1324. doi: 10.1002/cmdc.201700798. Epub 2018 Jun 11. ChemMedChem. 2018. PMID: 29749719

9

Advanced Editorial to announce a JCAMD Special Issue on Artificial Intelligence and Machine Learning.

Reker D, Lewis RA. Reker D, et al. J Comput Aided Mol Des. 2019 Nov;33(11):941. doi: 10.1007/s10822-019-00264-2. J Comput Aided Mol Des. 2019. PMID: 31792882 No abstract available.

10

Reducing the Concepts of Data Science and Machine Learning to Tools for the Bench Chemist.

Lewis RA, Ertl P, Schneider N, Stiefl N. Lewis RA, et al. Chimia (Aarau). 2019 Dec 18;73(12):1001-1005. doi: 10.2533/chimia.2019.1001. Chimia (Aarau). 2019. PMID: 31883551 Free article.

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