Literature DB >> 26624238

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes.

Carlos Nieto-Draghi1, Guillaume Fayet2, Benoit Creton1, Xavier Rozanska3, Patricia Rotureau2, Jean-Charles de Hemptinne1, Philippe Ungerer3, Bernard Rousseau4, Carlo Adamo5,6.   

Abstract

Year:  2015        PMID： 26624238     DOI： 10.1021/acs.chemrev.5b00215

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


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  7 in total

1.  Benchmark of different charges for prediction of the partitioning coefficient through the hydrophilic/lipophilic index.

Authors:  Oksana Fizer; Maksym Fizer; Vasyl Sidey; Yaroslav Studenyak; Ruslan Mariychuk
Journal:  J Mol Model       Date:  2018-05-31       Impact factor: 1.810

2.  Greener and Sustainable Trends in Synthesis of Organics and Nanomaterials.

Authors:  Rajender S Varma
Journal:  ACS Sustain Chem Eng       Date:  2016-11-07       Impact factor: 8.198

3.  Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.

Authors:  Mehtap Işık; Teresa Danielle Bergazin; Thomas Fox; Andrea Rizzi; John D Chodera; David L Mobley
Journal:  J Comput Aided Mol Des       Date:  2020-02-27       Impact factor: 3.686

4.  Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria.

Authors:  Fernando M Lisboa; Josefredo R Pliego
Journal:  J Mol Model       Date:  2018-02-14       Impact factor: 1.810

5.  Partition coefficients for the SAMPL5 challenge using transfer free energies.

Authors:  Michael R Jones; Bernard R Brooks; Angela K Wilson
Journal:  J Comput Aided Mol Des       Date:  2016-09-19       Impact factor: 3.686

Review 6.  A Structure-Based Drug Discovery Paradigm.

Authors:  Maria Batool; Bilal Ahmad; Sangdun Choi
Journal:  Int J Mol Sci       Date:  2019-06-06       Impact factor: 5.923

7.  General Equation to Express Changes in the Physicochemical Properties of Organic Homologues.

Authors:  Chao-Tun Cao; Chenzhong Cao
Journal:  ACS Omega       Date:  2022-07-25
  7 in total

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