Basic approach to optimize the small drug seeds with minimized CV risks on the early stage of drug discovery by using small molecule-based in silico models for prediction of hERG/Nav1.5 inhibitions

2014 ◽  
Vol 229 ◽  
pp. S159
Author(s):  
Tetsushi Dodo ◽  
Megumi Ikemori_Kawada ◽  
Melvin Yu ◽  
Takashi Yoshinaga ◽  
Atsushi Inoue ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Small Molecule ◽  
In Silico ◽  
Early Stage ◽  
Basic Approach ◽  
In Silico Models

Establishment of small molecule-based in silico models for prediction of hERG and Nav1.5 inhibitions for drug discovery

2014 ◽  
Vol 229 ◽  
pp. S161
Author(s):  
Megumi Ikemori_Kawada ◽  
Tetsushi Dodo ◽  
Melvin Yu ◽  
Takashi Yoshinaga ◽  
Atsushi Inoue ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Small Molecule ◽  
In Silico ◽  
In Silico Models

scholarly journals Glossary and tutorial of xenobiotic metabolism terms used during small molecule drug discovery and development (IUPAC Technical Report)

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Paul Erhardt ◽  
Kenneth Bachmann ◽  
Donald Birkett ◽  
Michael Boberg ◽  
Nicholas Bodor ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Small Molecule ◽  
Chemical Structure ◽  
Early Stage ◽  
Xenobiotic Metabolism ◽  
Drug Discovery And Development ◽  
Small Molecule Drug ◽  
Technical Report ◽  
Wide Range ◽  
Draft Version

Abstract This project originated more than 15 years ago with the intent to produce a glossary of drug metabolism terms having definitions especially applicable for use by practicing medicinal chemists. A first-draft version underwent extensive beta-testing that, fortuitously, engaged international audiences in a wide range of disciplines involved in drug discovery and development. It became clear that the inclusion of information to enhance discussions among this mix of participants would be even more valuable. The present version retains a chemical structure theme while expanding tutorial comments that aim to bridge the various perspectives that may arise during interdisciplinary communications about a given term. This glossary is intended to be educational for early stage researchers, as well as useful for investigators at various levels who participate on today’s highly multidisciplinary, collaborative small molecule drug discovery teams.

Deployment of in silico and in vitro safety assays in early-stage drug discovery

2012 ◽  
Vol 4 (10) ◽  
pp. 1211-1213 ◽  
Author(s):  
Yvonne Will ◽  
Thomas Schroeter
Keyword(s):  
Drug Discovery ◽  
In Silico ◽  
Early Stage

scholarly journals Experimental validation of in silico target predictions on synergistic protein targets

MedChemComm ◽  
2013 ◽  
Vol 4 (1) ◽  
pp. 278-288 ◽  
Author(s):  
Isidro Cortes-Ciriano ◽  
Alexios Koutsoukas ◽  
Olga Abian ◽  
Robert C. Glen ◽  
Adrian Velazquez-Campoy ◽  
...  
Keyword(s):  
Drug Discovery ◽  
In Silico ◽  
Experimental Validation ◽  
Early Stage ◽  
Phenotypic Screening ◽  
Multiple Targets ◽  
Protein Targets ◽  
Screening Strategies ◽  
Recent Trends

Two relatively recent trends have become apparent in current early stage drug discovery settings: firstly, a revival of phenotypic screening strategies and secondly, the increasing acceptance that some drugs work by modulating multiple targets in parallel (‘multi-target drugs’).

Comparative evaluation of 11 in silico models for the prediction of small molecule mutagenicity: role of steric hindrance and electron-withdrawing groups

2016 ◽  
Vol 27 (1) ◽  
pp. 24-35 ◽  
Author(s):  
Kevin A. Ford ◽  
Gregory Ryslik ◽  
Bryan K. Chan ◽  
Sock-Cheng Lewin-Koh ◽  
Davi Almeida ◽  
...  
Keyword(s):  
Small Molecule ◽  
Steric Hindrance ◽  
In Silico ◽  
Comparative Evaluation ◽  
In Silico Models
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