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A New Atom-Additive Method for Calculating Partition Coefficients

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Institute of Physical Chemistry, Peking University, Beijing 100871, P.R. China
Cite this: J. Chem. Inf. Comput. Sci. 1997, 37, 3, 615–621
Publication Date (Web):May 27, 1997
https://doi.org/10.1021/ci960169p
Copyright © 1997 American Chemical Society

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    Abstract

    A new method is presented for the calculation of partition coefficients of solutes in octanol/water. Our algorithm, XLOGP, is based on the summation of atomic contributions and includes correction factors for some intramolecular interactions. Using this method, we calculate the log P of 1831 organic compounds and analyze the derived parameters by multivariate regression to generate the final model. The correlation coefficient for fitting this training database is 0.968, and the standard deviation is 0.37. The result shows that our method for log P estimation is applicable to quantitative structure−activity relationship studies and gives better results than other more complicated atom-additive methods.

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     To whom all correspondence should be addressed. Tel:  86-10-62751490. Fax:  86-10-62751725. E-mail:  [email protected].

     Abstract published in Advance ACS Abstracts, March 15, 1997.

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    Table of the training database of XLOGP, containing 1831 organic compounds of diverse structures, in MOL2 format and the measured log P of these compounds (37 pages). See any current masthead page for ordering and Internet access instructions. The program XLOGP as well as all the compounds stored in MOL2 format used in the training database is available by contacting the authors.

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    64. Rino Ragno,, Antonello Mai,, Silvio Massa,, Ilaria Cerbara,, Sergio Valente,, Patrizia Bottoni,, Roberto Scatena,, Florian Jesacher,, Peter Loidl, and, Gerald Brosch. 3-(4-Aroyl-1-methyl-1H-pyrrol-2-yl)-N-hydroxy-2-propenamides as a New Class of Synthetic Histone Deacetylase Inhibitors. 3. Discovery of Novel Lead Compounds through Structure-Based Drug Design and Docking Studies,. Journal of Medicinal Chemistry 2004, 47 (6) , 1351-1359. https://doi.org/10.1021/jm031036f
    65. Jörg K. Wegner and, Andreas Zell. Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method. Journal of Chemical Information and Computer Sciences 2003, 43 (3) , 1077-1084. https://doi.org/10.1021/ci034006u
    66. T. J. Hou and, X. J. Xu. ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas. Journal of Chemical Information and Computer Sciences 2003, 43 (3) , 1058-1067. https://doi.org/10.1021/ci034007m
    67. Antonello Mai,, Silvio Massa,, Rino Ragno,, Ilaria Cerbara,, Florian Jesacher,, Peter Loidl, and, Gerald Brosch. 3-(4-Aroyl-1-methyl-1H-2-pyrrolyl)-N-hydroxy-2-alkylamides as a New Class of Synthetic Histone Deacetylase Inhibitors. 1. Design, Synthesis, Biological Evaluation, and Binding Mode Studies Performed through Three Different Docking Procedures. Journal of Medicinal Chemistry 2003, 46 (4) , 512-524. https://doi.org/10.1021/jm021070e
    68. Sung Jin Cho and, Mark A. Hermsmeier. Genetic Algorithm Guided Selection:  Variable Selection and Subset Selection. Journal of Chemical Information and Computer Sciences 2002, 42 (4) , 927-936. https://doi.org/10.1021/ci010247v
    69. Denise Yaffe,, Yoram Cohen, Gabriela Espinosa,, Alex Arenas, and, Francesc Giralt. Fuzzy ARTMAP and Back-Propagation Neural Networks Based Quantitative Structure−Property Relationships (QSPRs) for Octanol−Water Partition Coefficient of Organic Compounds. Journal of Chemical Information and Computer Sciences 2002, 42 (2) , 162-183. https://doi.org/10.1021/ci0103267
    70. Igor V. Tetko,, Vsevolod Yu. Tanchuk, and, Alessandro E. P. Villa. Prediction of n-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices. Journal of Chemical Information and Computer Sciences 2001, 41 (5) , 1407-1421. https://doi.org/10.1021/ci010368v
    71. Modesto Orozco and, F. Javier Luque. Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems. Chemical Reviews 2000, 100 (11) , 4187-4226. https://doi.org/10.1021/cr990052a
    72. Jarmo J. Huuskonen,, David J. Livingstone, and, Igor V. Tetko. Neural Network Modeling for Estimation of Partition Coefficient Based on Atom-Type Electrotopological State Indices. Journal of Chemical Information and Computer Sciences 2000, 40 (4) , 947-955. https://doi.org/10.1021/ci9904261
    73. V. P. Solov'ev, , A. Varnek and, G. Wipff. Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments. Journal of Chemical Information and Computer Sciences 2000, 40 (3) , 847-858. https://doi.org/10.1021/ci9901340
    74. Sung Jin Cho,, C. Frank Shen, and, Mark A. Hermsmeier. Binary Formal Inference-Based Recursive Modeling Using Multiple Atom and Physicochemical Property Class Pair and Torsion Descriptors as Decision Criteria. Journal of Chemical Information and Computer Sciences 2000, 40 (3) , 668-680. https://doi.org/10.1021/ci9908190
    75. Alan R. Katritzky,, Uko Maran,, Victor S. Lobanov, and, Mati Karelson. Structurally Diverse Quantitative Structure−Property Relationship Correlations of Technologically Relevant Physical Properties. Journal of Chemical Information and Computer Sciences 2000, 40 (1) , 1-18. https://doi.org/10.1021/ci9903206
    76. Parviel Chirsir, Emma H. Palm, Sivani Baskaran, Emma L. Schymanski, Zhanyun Wang, Raoul Wolf, Sarah E. Hale, Hans Peter H. Arp. Grouping strategies for assessing and managing persistent and mobile substances. Environmental Sciences Europe 2024, 36 (1) https://doi.org/10.1186/s12302-024-00919-4
    77. Radineh Motamedi, Safieh Soufian, Zahra Rostami Ghalhar, Mahdiyeh Jalali, Hooman Rahimi. Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03). Current Computer-Aided Drug Design 2024, 20 (5) , 551-563. https://doi.org/10.2174/1573409919666230529125038
    78. Hui Lv, Yufang Song, Hongji Zhang, Yuanchao He, Xiaoyu Hou, Jing Sun, Xiaorong Wang. Synthesis and simulation of polymers based on multiple hydrogen bonds. Journal of Molecular Liquids 2024, 401 , 124750. https://doi.org/10.1016/j.molliq.2024.124750
    79. N. Krlovic, E. Saracevic, J. Derx, C. Gundacker, J. Krampe, M. Zessner, O. Zoboli. A source-based framework to estimate the annual load of PFAS in municipal wastewater. Science of The Total Environment 2024, 920 , 170997. https://doi.org/10.1016/j.scitotenv.2024.170997
    80. Rudolf Naef, William E. Acree. Calculation of the Three Partition Coefficients logPow, logKoa and logKaw of Organic Molecules at Standard Conditions at Once by Means of a Generally Applicable Group-Additivity Method. Liquids 2024, 4 (1) , 231-260. https://doi.org/10.3390/liquids4010011
    81. Xuejun He, Zeguo Yang, Ling Wang, Yuzhen Sun, Huiming Cao, Yong Liang. NeuTox: A weighted ensemble model for screening potential neuronal cytotoxicity of chemicals based on various types of molecular representations. Journal of Hazardous Materials 2024, 465 , 133443. https://doi.org/10.1016/j.jhazmat.2024.133443
    82. Abdelrahman Hamdi, Muhammad Yaseen, Wafaa A. Ewes, Mashooq Ahmad Bhat, Noha I. Ziedan, Hamed W. El-Shafey, Ahmed A. B. Mohamed, Mohamed R. Elnagar, Abdullah Haikal, Dina I. A. Othman, Abdullah A. Elgazar, Ahmed H. A. Abusabaa, Kamal S. Abdelrahman, Osama M. Soltan, Mostafa M. Elbadawi. Development of new thiazolidine-2,4-dione hybrids as aldose reductase inhibitors endowed with antihyperglycaemic activity: design, synthesis, biological investigations, and in silico insights. Journal of Enzyme Inhibition and Medicinal Chemistry 2023, 38 (1) https://doi.org/10.1080/14756366.2023.2231170
    83. Andrew M. Brandon, Steven R. Baginski, Caroline Peet, Pat Dugard, Henrik Green, Oliver B. Sutcliffe, Niamh Nic Daéid, Lorna A. Nisbet, Kevin D. Read, Craig McKenzie. Log D 7.4 and plasma protein binding of synthetic cannabinoid receptor agonists and a comparison of experimental and predicted lipophilicity. Drug Testing and Analysis 2023, 31 https://doi.org/10.1002/dta.3621
    84. Yankang Jing, Xiang‐Qun Xie. Blood–Brain Barrier Permeability Assessment for Small‐Molecule Drug Discovery Using Computational Techniques. 2023, 857-870. https://doi.org/10.1002/9781119660699.ch45
    85. Xuerong Zhou, Eydhah Almatrafi, Shiyu Liu, Huchuan Yan, Dengsheng Ma, Shixian Qian, Lei Qin, Huan Yi, Yukui Fu, Ling Li, Mingming Zhang, Fuhang Xu, Hanxi Li, Chengyun Zhou, Ming Yan, Guangming Zeng, Cui Lai. Insight into the selection of oxidant in persulfate activation system: The effect of the target pollutant properties. Journal of Hazardous Materials 2023, 460 , 132363. https://doi.org/10.1016/j.jhazmat.2023.132363
    86. Madison Schackmuth, Sarah Kerrigan. Lipophilicity of fentalogs: Comparison of experimental and computationally derived data. Journal of Forensic Sciences 2023, 68 (5) , 1542-1554. https://doi.org/10.1111/1556-4029.15324
    87. Tom W. N. Walker, Franziska Schrodt, Pierre-Marie Allard, Emmanuel Defossez, Vincent E. J. Jassey, Meredith C. Schuman, Jake M. Alexander, Oliver Baines, Virginie Baldy, Richard D. Bardgett, Pol Capdevila, Phyllis D. Coley, Nicole M. van Dam, Bruno David, Patrice Descombes, María-José Endara, Catherine Fernandez, Dale Forrister, Albert Gargallo-Garriga, Gaëtan Glauser, Sue Marr, Steffen Neumann, Loïc Pellissier, Kristian Peters, Sergio Rasmann, Ute Roessner, Roberto Salguero-Gómez, Jordi Sardans, Wolfram Weckwerth, Jean-Luc Wolfender, Josep Peñuelas. Leaf metabolic traits reveal hidden dimensions of plant form and function. Science Advances 2023, 9 (35) https://doi.org/10.1126/sciadv.adi4029
    88. Yulong Zhang, Ting Chen, Xiaoqing Hao, Yuanjia Hu, Manyun Chen, Daiyan Zhang, Hong Cai, Jun Luo, Lingyi Kong, Sutianzi Huang, Yuanfei Huang, Nian Yang, Rong Liu, Qing Li, Chunsu Yuan, Chongzhi Wang, Honghao Zhou, Weihua Huang, Wei Zhang. Mapping the regulatory effects of herbal organic compounds on gut bacteria. Pharmacological Research 2023, 193 , 106804. https://doi.org/10.1016/j.phrs.2023.106804
    89. Samar El-Kalyoubi, Samar S Elbaramawi, Ahmed G Eissa, Essam Al-Ageeli, Yahya Hasan Hobani, Aya Ali El-Sharkawy, Hossam Taha Mohamed, Ahmed A Al-Karmalawy, Hamada S Abulkhair. Design and Synthesis of Novel Uracil-Linked Schiff Bases As Dual Histone Deacetylase Type II/topoisomerase Type I Inhibitors With Apoptotic Potential. Future Medicinal Chemistry 2023, 15 (11) , 937-958. https://doi.org/10.4155/fmc-2023-0112
    90. Mohammed M. Amin, Gamal El-Din A. Abuo-Rahma, Montaser Sh. A. Shaykoon, Adel A. Marzouk, Mohammed A.S. Abourehab, Roshdy E. Saraya, Mohamed Badr, Ahmed M. Sayed, Eman A.M. Beshr. Design, synthesis, cytotoxic activities, and molecular docking of chalcone hybrids bearing 8-hydroxyquinoline moiety with dual tubulin/EGFR kinase inhibition. Bioorganic Chemistry 2023, 134 , 106444. https://doi.org/10.1016/j.bioorg.2023.106444
    91. Rikuri Morita, Yasuteru Shigeta, Ryuhei Harada. Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score. Journal of Computer-Aided Molecular Design 2023, 37 (4) , 217-225. https://doi.org/10.1007/s10822-023-00502-8
    92. Ke Xu, Shilin Li, Yangkai Zhou, Xinglong Gao, Jie Mei, Ying Liu. Application of Computing as a High-Practicability and -Efficiency Auxiliary Tool in Nanodrugs Discovery. Pharmaceutics 2023, 15 (4) , 1064. https://doi.org/10.3390/pharmaceutics15041064
    93. Viviana Consonni, Davide Ballabio, Roberto Todeschini. Chemical space and molecular descriptors for QSAR studies. 2023, 303-327. https://doi.org/10.1016/B978-0-443-18638-7.00022-0
    94. Xuejing Kang, Bo Hu, Mayang Christy Perdana, Yongsheng Zhao, Zhongbing Chen. Extreme learning machine models for predicting the n-octanol/water partition coefficient (Kow) data of organic compounds. Journal of Environmental Chemical Engineering 2022, 10 (6) , 108552. https://doi.org/10.1016/j.jece.2022.108552
    95. Morgan Thomas, Noel M. O’Boyle, Andreas Bender, Chris de Graaf. Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation. Journal of Cheminformatics 2022, 14 (1) https://doi.org/10.1186/s13321-022-00646-z
    96. Qiang Zhu, Qingqing Jia, Ziteng Liu, Yang Ge, Xu Gu, Ziyi Cui, Mengting Fan, Jing Ma. Molecular partition coefficient from machine learning with polarization and entropy embedded atom-centered symmetry functions. Physical Chemistry Chemical Physics 2022, 24 (38) , 23082-23088. https://doi.org/10.1039/D2CP02648A
    97. Özden Özel Güven, Hakan Tahtacı, Nurten Altanlar, Hakan Alıcı. Synthesis, Characterization, Antimicrobial Activity and in Silico Studies of Some Phenyl, Furyl and 1 H ‐1,2,4‐Triazole Substituted Benzyl and Alkyl Ethers. ChemistrySelect 2022, 7 (35) https://doi.org/10.1002/slct.202202046
    98. Jiashun Mao, Amir Zeb, Min Sung Kim, Hyeon-Nae Jeon, Jianmin Wang, Shenghui Guan, Kyoung Tai NO. Development of an innovative data-driven system to generate descriptive prediction equation of dielectric constant on small sample sets. Heliyon 2022, 8 (8) , e10011. https://doi.org/10.1016/j.heliyon.2022.e10011
    99. Samet KOCABAY, Mehmet Abdullah ALAGÖZ, Hıncal Gökhan BAKIR, Birnur AKKAYA. In Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19. Cumhuriyet Science Journal 2022, 43 (2) , 238-245. https://doi.org/10.17776/csj.1081777
    100. Franz Waibl, Johannes Kraml, Valentin J. Hoerschinger, Florian Hofer, Anna S. Kamenik, Monica L. Fernández-Quintero, Klaus R. Liedl. Grid inhomogeneous solvation theory for cross-solvation in rigid solvents. The Journal of Chemical Physics 2022, 156 (20) https://doi.org/10.1063/5.0087549
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