Literature DB >> 16991174

In silico ADMET traffic lights as a tool for the prioritization of HTS hits.

Mario Lobell1, Martin Hendrix, Berthold Hinzen, Jörg Keldenich, Heinrich Meier, Carsten Schmeck, Rudolf Schohe-Loop, Tobias Wunberg, Alexander Hillisch.   

Abstract

The need for in silico characterization of HTS hit structures as part of a data-driven hit-selection process is demonstrated. A solution is described in the form of an in silico ADMET traffic light and PhysChem scoring system. This has been extensively validated with in-house data at Bayer, published data, and a collection of launched small-molecule oral drugs.

Mesh：

Year:  2006        PMID： 16991174     DOI： 10.1002/cmdc.200600168

Source DB:  PubMed          Journal:  ChemMedChem        ISSN： 1860-7179            Impact factor:   3.466


  17 in total

1.  The generation of purinome-targeted libraries as a means to diversify ATP-mimetic chemical classes for lead finding.

Authors:  Eduard R Felder; Alessandra Badari; Teresa Disingrini; Sergio Mantegani; Christian Orrenius; Nilla Avanzi; Antonella Isacchi; Barbara Salom
Journal:  Mol Divers       Date:  2012-02-15       Impact factor: 2.943

2.  Virtual screening of traditional Chinese medicine (TCM) database: identification of fragment-like lead molecules for filariasis target asparaginyl-tRNA synthetase.

Authors:  Hemant Arya; Mohane Selvaraj Coumar
Journal:  J Mol Model       Date:  2014-05-20       Impact factor: 1.810

3.  Strategic use of plasma and microsome binding to exploit in vitro clearance in early drug discovery.

Authors:  George Chang; Stefanus J Steyn; John P Umland; Dennis O Scott
Journal:  ACS Med Chem Lett       Date:  2010-02-03       Impact factor: 4.345

4.  Identification of ligand efficient, fragment-like hits from an HTS library: structure-based virtual screening and docking investigations of 2H- and 3H-pyrazolo tautomers for Aurora kinase A selectivity.

Authors:  Sailu Sarvagalla; Vivek Kumar Singh; Yi-Yu Ke; Hui-Yi Shiao; Wen-Hsing Lin; Hsing-Pang Hsieh; John T A Hsu; Mohane Selvaraj Coumar
Journal:  J Comput Aided Mol Des       Date:  2014-10-26       Impact factor: 3.686

5.  Growing PAINS in academic drug discovery.

Authors:  Adrian Whitty
Journal:  Future Med Chem       Date:  2011-05       Impact factor: 3.808

6.  CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding.

Authors:  Suzanne Ackloo; Rima Al-Awar; Rommie E Amaro; Cheryl H Arrowsmith; Hatylas Azevedo; Robert A Batey; Yoshua Bengio; Ulrich A K Betz; Cristian G Bologa; John D Chodera; Wendy D Cornell; Ian Dunham; Gerhard F Ecker; Kristina Edfeldt; Aled M Edwards; Michael K Gilson; Claudia R Gordijo; Gerhard Hessler; Alexander Hillisch; Anders Hogner; John J Irwin; Johanna M Jansen; Daniel Kuhn; Andrew R Leach; Alpha A Lee; Uta Lessel; Maxwell R Morgan; John Moult; Ingo Muegge; Tudor I Oprea; Benjamin G Perry; Patrick Riley; Sophie A L Rousseaux; Kumar Singh Saikatendu; Vijayaratnam Santhakumar; Matthieu Schapira; Cora Scholten; Matthew H Todd; Masoud Vedadi; Andrea Volkamer; Timothy M Willson
Journal:  Nat Rev Chem       Date:  2022-02-15       Impact factor: 34.571

Review 7.  20-Hydroxyecdysone, from Plant Extracts to Clinical Use: Therapeutic Potential for the Treatment of Neuromuscular, Cardio-Metabolic and Respiratory Diseases.

Authors:  Laurence Dinan; Waly Dioh; Stanislas Veillet; Rene Lafont
Journal:  Biomedicines       Date:  2021-04-29

8.  FAF-Drugs3: a web server for compound property calculation and chemical library design.

Authors:  David Lagorce; Olivier Sperandio; Jonathan B Baell; Maria A Miteva; Bruno O Villoutreix
Journal:  Nucleic Acids Res       Date:  2015-04-16       Impact factor: 16.971

9.  Identification and characterization of hundreds of potent and selective inhibitors of Trypanosoma brucei growth from a kinase-targeted library screening campaign.

Authors:  Rosario Diaz; Sandra A Luengo-Arratta; João D Seixas; Emanuele Amata; William Devine; Carlos Cordon-Obras; Domingo I Rojas-Barros; Elena Jimenez; Fatima Ortega; Sabrinia Crouch; Gonzalo Colmenarejo; Jose Maria Fiandor; Jose Julio Martin; Manuela Berlanga; Silvia Gonzalez; Pilar Manzano; Miguel Navarro; Michael P Pollastri
Journal:  PLoS Negl Trop Dis       Date:  2014-10-23

Review 10.  Cheminformatic Characterization of Natural Antimicrobial Products for the Development of New Lead Compounds.

Authors:  Samson Olaitan Oselusi; Alan Christoffels; Samuel Ayodele Egieyeh
Journal:  Molecules       Date:  2021-06-29       Impact factor: 4.411
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