Literature DB >> 23339440

The contribution of atom accessibility to site of metabolism models for cytochromes P450.

Patrik Rydberg1, Michal Rostkowski, David E Gloriam, Lars Olsen.   

Abstract

Three different types of atom accessibility descriptors are investigated in relation to site of metabolism predictions. To enable the integration of local accessibility we have constructed 2DSASA, a method for the calculation of the atomic solvent accessible surface area that is independent of 3D coordinates. The method was implemented in the SMARTCyp site of metabolism prediction models and improved the results by up to 4 percentage points for nine cytochrome P450 isoforms. The final models are made available at http://www.farma.ku.dk/smartcyp.

Mesh：

Substances：

Year:  2013        PMID： 23339440     DOI： 10.1021/mp3005116

Source DB:  PubMed          Journal:  Mol Pharm        ISSN： 1543-8384            Impact factor:   4.939


  7 in total

Review 1.  Open source molecular modeling.

Authors:  Somayeh Pirhadi; Jocelyn Sunseri; David Ryan Koes
Journal:  J Mol Graph Model       Date:  2016-07-30       Impact factor: 2.518

Review 2.  Predicting drug metabolism: experiment and/or computation?

Authors:  Johannes Kirchmair; Andreas H Göller; Dieter Lang; Jens Kunze; Bernard Testa; Ian D Wilson; Robert C Glen; Gisbert Schneider
Journal:  Nat Rev Drug Discov       Date:  2015-04-24       Impact factor: 84.694

3.  Site of reactivity models predict molecular reactivity of diverse chemicals with glutathione.

Authors:  Tyler B Hughes; Grover P Miller; S Joshua Swamidass
Journal:  Chem Res Toxicol       Date:  2015-03-16       Impact factor: 3.739

4.  Computational identification of 2,4-disubstituted amino-pyrimidines as L858R/T790M-EGFR double mutant inhibitors using pharmacophore mapping, molecular docking, binding free energy calculation, DFT study and molecular dynamic simulation.

Authors:  Rahul Pawara; Iqrar Ahmad; Sanjay Surana; Harun Patel
Journal:  In Silico Pharmacol       Date:  2021-10-06

5.  Optimization of pyrazole-containing 1,2,4-triazolo-[3,4-b]thiadiazines, a new class of STAT3 pathway inhibitors.

Authors:  Matthew G LaPorte; Zhuzhu Wang; Raffaele Colombo; Atefeh Garzan; Vsevolod A Peshkov; Mary Liang; Paul A Johnston; Mark E Schurdak; Malabika Sen; Daniel P Camarco; Yun Hua; Netanya I Pollock; John S Lazo; Jennifer R Grandis; Peter Wipf; Donna M Huryn
Journal:  Bioorg Med Chem Lett       Date:  2016-06-09       Impact factor: 2.823

Review 6.  Modeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes.

Authors:  Hannu Raunio; Mira Kuusisto; Risto O Juvonen; Olli T Pentikäinen
Journal:  Front Pharmacol       Date:  2015-06-12       Impact factor: 5.810

7.  Cerebrospinal fluid penetration of targeted therapeutics in pediatric brain tumor patients.

Authors:  Armin Sebastian Guntner; Andreas Peyrl; Lisa Mayr; Bernhard Englinger; Walter Berger; Irene Slavc; Wolfgang Buchberger; Johannes Gojo
Journal:  Acta Neuropathol Commun       Date:  2020-06-03       Impact factor: 7.801
  7 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.