Literature DB >> 27468104

KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries.

Simon Saubern1, Rajarshi Guha2, Jonathan B Baell3,4.   

Abstract

Keywords:  Chemoinformatics; Drug discovery; High-throughput screening; Virtual screening

Year:  2011        PMID： 27468104     DOI： 10.1002/minf.201100076

Source DB:  PubMed          Journal:  Mol Inform        ISSN： 1868-1743            Impact factor:   3.353


× No keyword cloud information.
  31 in total

1.  How to Triage PAINS-Full Research.

Authors:  Jayme L Dahlin; Michael A Walters
Journal:  Assay Drug Dev Technol       Date:  2015-10-23       Impact factor: 1.738

2.  Cytoprotective Drug-Tissue Plasminogen Activator Protease Interaction Assays: Screening of Two Novel Cytoprotective Chromones.

Authors:  Paul A Lapchak; Jacqueline M Lara; Paul D Boitano
Journal:  Transl Stroke Res       Date:  2017-04-12       Impact factor: 6.829

3.  pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.

Authors:  Mehtap Işık; Dorothy Levorse; Ariën S Rustenburg; Ikenna E Ndukwe; Heather Wang; Xiao Wang; Mikhail Reibarkh; Gary E Martin; Alexey A Makarov; David L Mobley; Timothy Rhodes; John D Chodera
Journal:  J Comput Aided Mol Des       Date:  2018-11-07       Impact factor: 3.686

Review 4.  Mitigating risk in academic preclinical drug discovery.

Authors:  Jayme L Dahlin; James Inglese; Michael A Walters
Journal:  Nat Rev Drug Discov       Date:  2015-04       Impact factor: 84.694

Review 5.  Mechanistic enzymology in drug discovery: a fresh perspective.

Authors:  Geoffrey A Holdgate; Thomas D Meek; Rachel L Grimley
Journal:  Nat Rev Drug Discov       Date:  2017-12-01       Impact factor: 84.694

6.  Comprehensive Synthesis of Amino Acid-Derived Thiazole Peptidomimetic Analogues to Understand the Enigmatic Drug/Substrate-Binding Site of P-Glycoprotein.

Authors:  Bhargav A Patel; Biebele Abel; Anna Maria Barbuti; Uday Kiran Velagapudi; Zhe-Sheng Chen; Suresh V Ambudkar; Tanaji T Talele
Journal:  J Med Chem       Date:  2018-01-23       Impact factor: 7.446

7.  NIH Image to ImageJ: 25 years of image analysis.

Authors:  Caroline A Schneider; Wayne S Rasband; Kevin W Eliceiri
Journal:  Nat Methods       Date:  2012-07       Impact factor: 28.547

8.  Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening.

Authors:  Bruno J Neves; Rafael F Dantas; Mario R Senger; Cleber C Melo-Filho; Walter C G Valente; Ana C M de Almeida; João M Rezende-Neto; Elid F C Lima; Ross Paveley; Nicholas Furnham; Eugene Muratov; Lee Kamentsky; Anne E Carpenter; Rodolpho C Braga; Floriano P Silva-Junior; Carolina Horta Andrade
Journal:  J Med Chem       Date:  2016-07-22       Impact factor: 7.446

9.  Prioritisation of Compounds for 3CLpro Inhibitor Development on SARS-CoV-2 Variants.

Authors:  Marko Jukič; Blaž Škrlj; Gašper Tomšič; Sebastian Pleško; Črtomir Podlipnik; Urban Bren
Journal:  Molecules       Date:  2021-05-18       Impact factor: 4.411

Review 10.  Five Years of the KNIME Vernalis Cheminformatics Community Contribution.

Authors:  Stephen D Roughley
Journal:  Curr Med Chem       Date:  2020       Impact factor: 4.530
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.