Literature DB >> 20731377

Quantitative correlation of physical and chemical properties with chemical structure: utility for prediction.

Alan R Katritzky1, Minati Kuanar, Svetoslav Slavov, C Dennis Hall, Mati Karelson, Iiris Kahn, Dimitar A Dobchev.   

Abstract

Mesh：

Year:  2010        PMID： 20731377     DOI： 10.1021/cr900238d

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  29 in total

1.  The stoichiometry and energetics of oxygenic phototrophic growth.

Authors:  Igor G Minkevich; Polina V Fursova; Lada D Tjorlova; Anatoly A Tsygankov; Galina Yu Riznichenko
Journal:  Photosynth Res       Date:  2013-08-15       Impact factor: 3.573

2.  Examining predictors of chemical toxicity in freshwater fish using the random forest technique.

Authors:  Baigal-Amar Tuulaikhuu; Helena Guasch; Emili García-Berthou
Journal:  Environ Sci Pollut Res Int       Date:  2017-03-03       Impact factor: 4.223

3.  Testing physical models of passive membrane permeation.

Authors:  Siegfried S F Leung; Jona Mijalkovic; Kenneth Borrelli; Matthew P Jacobson
Journal:  J Chem Inf Model       Date:  2012-05-24       Impact factor: 4.956

4.  KRAKENX: software for the generation of alignment-independent 3D descriptors.

Authors:  Vishwesh Venkatraman; Bjørn Kåre Alsberg
Journal:  J Mol Model       Date:  2016-03-29       Impact factor: 1.810

5.  Protective effect of ginsenosides Rg1 and Re on lipopolysaccharide-induced sepsis by competitive binding to Toll-like receptor 4.

Authors:  Fei Su; Yin Xue; Yuemin Wang; Lili Zhang; Wangxue Chen; Songhua Hu
Journal:  Antimicrob Agents Chemother       Date:  2015-07-06       Impact factor: 5.191

6.  SAMPL6 challenge results from [Formula: see text] predictions based on a general Gaussian process model.

Authors:  Caitlin C Bannan; David L Mobley; A Geoffrey Skillman
Journal:  J Comput Aided Mol Des       Date:  2018-10-15       Impact factor: 3.686

Review 7.  Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR?

Authors:  Robert V Swift; Rommie E Amaro
Journal:  Chem Biol Drug Des       Date:  2013-01       Impact factor: 2.817

8.  SAMPL7 blind challenge: quantum-mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.

Authors:  Basak Koca Fındık; Zeynep Pinar Haslak; Evrim Arslan; Viktorya Aviyente
Journal:  J Comput Aided Mol Des       Date:  2021-06-24       Impact factor: 3.686

9.  Similarity analysis, synthesis, and bioassay of antibacterial cyclic peptidomimetics.

Authors:  Workalemahu M Berhanu; Mohamed A Ibrahim; Girinath G Pillai; Alexander A Oliferenko; Levan Khelashvili; Farukh Jabeen; Bushra Mirza; Farzana Latif Ansari; Ihsan Ul-Haq; Said A El-Feky; Alan R Katritzky
Journal:  Beilstein J Org Chem       Date:  2012-07-24       Impact factor: 2.883

10.  Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.

Authors:  John A Keith; Valentin Vassilev-Galindo; Bingqing Cheng; Stefan Chmiela; Michael Gastegger; Klaus-Robert Müller; Alexandre Tkatchenko
Journal:  Chem Rev       Date:  2021-07-07       Impact factor: 60.622
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