Literature DB >> 22160554

The perspectives of computational chemistry modeling.

Igor V Tetko1.   

Abstract

The on-line tools for computational chemistry modeling will be increasingly used in the future. This will bring the advantages both for the authors and the readers.

Mesh：

Year:  2011        PMID： 22160554     DOI： 10.1007/s10822-011-9513-2

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


  10 in total

1.  Molden: a pre- and post-processing program for molecular and electronic structures.

Authors:  G Schaftenaar; J H Noordik
Journal:  J Comput Aided Mol Des       Date:  2000-02       Impact factor: 3.686

2.  DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases.

Authors:  T J Ewing; S Makino; A G Skillman; I D Kuntz
Journal:  J Comput Aided Mol Des       Date:  2001-05       Impact factor: 3.686

3.  Chembench: a cheminformatics workbench.

Authors:  Theo Walker; Christopher M Grulke; Diane Pozefsky; Alexander Tropsha
Journal:  Bioinformatics       Date:  2010-09-30       Impact factor: 6.937

4.  The computer program LUDI: a new method for the de novo design of enzyme inhibitors.

Authors:  H J Böhm
Journal:  J Comput Aided Mol Des       Date:  1992-02       Impact factor: 3.686

5.  Virtual computational chemistry laboratory--design and description.

Authors:  Igor V Tetko; Johann Gasteiger; Roberto Todeschini; Andrea Mauri; David Livingstone; Peter Ertl; Vladimir A Palyulin; Eugene V Radchenko; Nikolay S Zefirov; Alexander S Makarenko; Vsevolod Yu Tanchuk; Volodymyr V Prokopenko
Journal:  J Comput Aided Mol Des       Date:  2005-06       Impact factor: 3.686

6.  Internet-based tools for communication and collaboration in chemistry.

Authors:  Antony J Williams
Journal:  Drug Discov Today       Date:  2008-05-09       Impact factor: 7.851

Review 7.  MOPAC: a semiempirical molecular orbital program.

Authors:  J J Stewart
Journal:  J Comput Aided Mol Des       Date:  1990-03       Impact factor: 3.686

8.  Collaborative development of predictive toxicology applications.

Authors:  Barry Hardy; Nicki Douglas; Christoph Helma; Micha Rautenberg; Nina Jeliazkova; Vedrin Jeliazkov; Ivelina Nikolova; Romualdo Benigni; Olga Tcheremenskaia; Stefan Kramer; Tobias Girschick; Fabian Buchwald; Joerg Wicker; Andreas Karwath; Martin Gütlein; Andreas Maunz; Haralambos Sarimveis; Georgia Melagraki; Antreas Afantitis; Pantelis Sopasakis; David Gallagher; Vladimir Poroikov; Dmitry Filimonov; Alexey Zakharov; Alexey Lagunin; Tatyana Gloriozova; Sergey Novikov; Natalia Skvortsova; Dmitry Druzhilovsky; Sunil Chawla; Indira Ghosh; Surajit Ray; Hitesh Patel; Sylvia Escher
Journal:  J Cheminform       Date:  2010-08-31       Impact factor: 5.514

9.  Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.

Authors:  Iurii Sushko; Sergii Novotarskyi; Robert Körner; Anil Kumar Pandey; Matthias Rupp; Wolfram Teetz; Stefan Brandmaier; Ahmed Abdelaziz; Volodymyr V Prokopenko; Vsevolod Y Tanchuk; Roberto Todeschini; Alexandre Varnek; Gilles Marcou; Peter Ertl; Vladimir Potemkin; Maria Grishina; Johann Gasteiger; Christof Schwab; Igor I Baskin; Vladimir A Palyulin; Eugene V Radchenko; William J Welsh; Vladyslav Kholodovych; Dmitriy Chekmarev; Artem Cherkasov; Joao Aires-de-Sousa; Qing-You Zhang; Andreas Bender; Florian Nigsch; Luc Patiny; Antony Williams; Valery Tkachenko; Igor V Tetko
Journal:  J Comput Aided Mol Des       Date:  2011-06-10       Impact factor: 3.686

10.  An overview of the PubChem BioAssay resource.

Authors:  Yanli Wang; Evan Bolton; Svetlana Dracheva; Karen Karapetyan; Benjamin A Shoemaker; Tugba O Suzek; Jiyao Wang; Jewen Xiao; Jian Zhang; Stephen H Bryant
Journal:  Nucleic Acids Res       Date:  2009-11-19       Impact factor: 16.971
  10 in total
  8 in total

1.  ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions.

Authors:  Iurii Sushko; Elena Salmina; Vladimir A Potemkin; Gennadiy Poda; Igor V Tetko
Journal:  J Chem Inf Model       Date:  2012-08-10       Impact factor: 4.956

2.  Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictions.

Authors:  Igor V Tetko; Sergii Novotarskyi; Iurii Sushko; Vladimir Ivanov; Alexander E Petrenko; Reiner Dieden; Florence Lebon; Benoit Mathieu
Journal:  J Chem Inf Model       Date:  2013-07-15       Impact factor: 4.956

3.  Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process.

Authors:  Yurii Sushko; Sergii Novotarskyi; Robert Körner; Joachim Vogt; Ahmed Abdelaziz; Igor V Tetko
Journal:  J Cheminform       Date:  2014-12-11       Impact factor: 5.514

4.  Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM).

Authors:  Susann Vorberg; Igor V Tetko
Journal:  Mol Inform       Date:  2013-11-28       Impact factor: 3.353

5.  Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL).

Authors:  Georgia Melagraki; Evangelos Ntougkos; Vagelis Rinotas; Christos Papaneophytou; Georgios Leonis; Thomas Mavromoustakos; George Kontopidis; Eleni Douni; Antreas Afantitis; George Kollias
Journal:  PLoS Comput Biol       Date:  2017-04-20       Impact factor: 4.475

6.  The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS.

Authors:  Igor V Tetko; Daniel M Lowe; Antony J Williams
Journal:  J Cheminform       Date:  2016-01-22       Impact factor: 5.514

7.  ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model.

Authors:  Sergii Novotarskyi; Ahmed Abdelaziz; Yurii Sushko; Robert Körner; Joachim Vogt; Igor V Tetko
Journal:  Chem Res Toxicol       Date:  2016-04-27       Impact factor: 3.739

8.  Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds.

Authors:  Elena S Salmina; Norbert Haider; Igor V Tetko
Journal:  Molecules       Date:  2015-12-23       Impact factor: 4.411
  8 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.