Prediction of LogPwith Property‐Based Methods
Igor V. Tetko, Gennadiy I. Poda · Methods and principles in medicinal chemistry · 2007
This chapter contains sections titled: Introduction Methods Based on 3D Structure Representation Empirical Approaches LSER SLIPPER SPARC Methods Based on Quantum Chemical Semiempirical Calculations Correlation of Log P with Calculated Quantum Chemical Parameters QLOGP: Importance of Molecular Size Approaches Based on Continuum Solvation Models GBLOGP COSMO-RS (Full) Approach COSMOfrag (Fragment-based) Approach Ab Initio Methods QuantlogP Models Based on MD Calculations MLP Methods Early Methods of MLP Calculations Hydrophobic Interactions (HINT) Calculated Lipophilicity Potential (CLIP) Log P Prediction Using Lattice Energies Methods Based on Topological Descriptors MLOGP Graph Molecular Connectivity TLOGP Methods Based on Electrotopological State (E-state) Descriptors VLOGP ALOGPS CSlogP A_S+logP Prediction Power of Property-based Approaches Datasets Quality and Consistence Background Models Benchmarking Results Pitfalls of the Benchmarking Do We Compare Methods or Their Implementations? Overlap in the Training and Benchmarking Sets Zwitterions Tautomers and Aromaticity Conclusions