Literature DB >> 27995515

Computational chemistry at Janssen.

Herman van Vlijmen1, Renee L Desjarlais2, Tara Mirzadegan3.   

Abstract

Computer-aided drug discovery activities at Janssen are carried out by scientists in the Computational Chemistry group of the Discovery Sciences organization. This perspective gives an overview of the organizational and operational structure, the science, internal and external collaborations, and the impact of the group on Drug Discovery at Janssen.

Keywords:  Computational chemistry; Computer aided drug design; Drug discovery

Mesh：

Year:  2016        PMID： 27995515     DOI： 10.1007/s10822-016-9998-9

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


  30 in total

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Journal:  J Chem Inf Model       Date:  2011-11-14       Impact factor: 4.956

2.  LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters.

Authors:  Gerhard Wolber; Thierry Langer
Journal:  J Chem Inf Model       Date:  2005 Jan-Feb       Impact factor: 4.956

3.  Optimization of a pyrazole hit from FBDD into a novel series of indazoles as ketohexokinase inhibitors.

Authors:  Xuqing Zhang; Fengbing Song; Gee-Hong Kuo; Amy Xiang; Alan C Gibbs; Marta C Abad; Weimei Sun; Lawrence C Kuo; Zhihua Sui
Journal:  Bioorg Med Chem Lett       Date:  2011-06-29       Impact factor: 2.823

4.  Impact of selection bias on the evaluation of clusters of chemical compounds in the drug discovery process.

Authors:  Ariel Alonso; Elasma Milanzi; Geert Molenberghs; Christophe Buyck; Luc Bijnens
Journal:  Pharm Stat       Date:  2014-11-25       Impact factor: 1.894

5.  Application of Free Energy Perturbation for the Design of BACE1 Inhibitors.

Authors:  Myriam Ciordia; Laura Pérez-Benito; Francisca Delgado; Andrés A Trabanco; Gary Tresadern
Journal:  J Chem Inf Model       Date:  2016-08-24       Impact factor: 4.956

6.  A Single Amino Acid Difference between Mouse and Human 5-Lipoxygenase Activating Protein (FLAP) Explains the Speciation and Differential Pharmacology of Novel FLAP Inhibitors.

Authors:  Jonathan M Blevitt; Michael D Hack; Krystal Herman; Leon Chang; John M Keith; Tara Mirzadegan; Navin L Rao; Alec D Lebsack; Marcos E Milla
Journal:  J Biol Chem       Date:  2016-04-16       Impact factor: 5.157

7.  A Proteometric Analysis of Human Kinome: Insight into Discriminant Conformation-dependent Residues.

Authors:  Nicolas Bosc; Berthold Wroblowski; Samia Aci-Sèche; Christophe Meyer; Pascal Bonnet
Journal:  ACS Chem Biol       Date:  2015-10-16       Impact factor: 5.100

8.  Computational fragment-based approach at PDB scale by protein local similarity.

Authors:  Fabrice Moriaud; Olivia Doppelt-Azeroual; Laetitia Martin; Ksenia Oguievetskaia; Kerstin Koch; Artem Vorotyntsev; Stewart A Adcock; François Delfaud
Journal:  J Chem Inf Model       Date:  2009-02       Impact factor: 4.956

9.  Structure and reaction based evaluation of synthetic accessibility.

Authors:  Krisztina Boda; Thomas Seidel; Johann Gasteiger
Journal:  J Comput Aided Mol Des       Date:  2007-02-09       Impact factor: 4.179

10.  DrugBank: a comprehensive resource for in silico drug discovery and exploration.

Authors:  David S Wishart; Craig Knox; An Chi Guo; Savita Shrivastava; Murtaza Hassanali; Paul Stothard; Zhan Chang; Jennifer Woolsey
Journal:  Nucleic Acids Res       Date:  2006-01-01       Impact factor: 16.971
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  5 in total

1.  Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2.

Authors:  Christina Athanasiou; Sofia Vasilakaki; Dimitris Dellis; Zoe Cournia
Journal:  J Comput Aided Mol Des       Date:  2017-11-08       Impact factor: 3.686

2.  Contemporary Computational Applications and Tools in Drug Discovery.

Authors:  Philip B Cox; Rishi Gupta
Journal:  ACS Med Chem Lett       Date:  2022-06-01       Impact factor: 4.632

3.  Escaping Atom Types in Force Fields Using Direct Chemical Perception.

Authors:  David L Mobley; Caitlin C Bannan; Andrea Rizzi; Christopher I Bayly; John D Chodera; Victoria T Lim; Nathan M Lim; Kyle A Beauchamp; David R Slochower; Michael R Shirts; Michael K Gilson; Peter K Eastman
Journal:  J Chem Theory Comput       Date:  2018-10-30       Impact factor: 6.006

4.  Implicit-descriptor ligand-based virtual screening by means of collaborative filtering.

Authors:  Raghuram Srinivas; Pavel V Klimovich; Eric C Larson
Journal:  J Cheminform       Date:  2018-11-22       Impact factor: 5.514

5.  Industry-scale application and evaluation of deep learning for drug target prediction.

Authors:  Noé Sturm; Andreas Mayr; Thanh Le Van; Vladimir Chupakhin; Hugo Ceulemans; Joerg Wegner; Jose-Felipe Golib-Dzib; Nina Jeliazkova; Yves Vandriessche; Stanislav Böhm; Vojtech Cima; Jan Martinovic; Nigel Greene; Tom Vander Aa; Thomas J Ashby; Sepp Hochreiter; Ola Engkvist; Günter Klambauer; Hongming Chen
Journal:  J Cheminform       Date:  2020-04-19       Impact factor: 5.514
  5 in total

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