Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants
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Arup K. Ghose | John J. Wendoloski | Vellarkad N. Viswanadhan | U. Chandra Singh | A. Ghose | J. Wendoloski | U. Singh | V. Viswanadhan
[1] Shaomeng Wang,et al. Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation , 1992, J. Chem. Inf. Comput. Sci..
[2] Arieh Warshel,et al. CONTINUUM AND DIPOLE-LATTICE MODELS OF SOLVATION , 1997 .
[3] A. D. McLachlan,et al. Solvation energy in protein folding and binding , 1986, Nature.
[4] G. M. Kramer,et al. Ranking of strong acids via a new selectivity parameter. I , 1975 .
[5] J. G. Goodwin,et al. Surface concentrations and residence times of intermediates on samarium oxide during the oxidative coupling of methane , 1990 .
[6] Nicholas Bodor,et al. Neural network studies. 1. Estimation of the aqueous solubility of organic compounds , 1991 .
[7] A. Ghose,et al. Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods , 1998 .
[8] A. Ghose,et al. Determination of Pharmacophoric Geometry for Collagenase Inhibitors Using a Novel Computational Method and Its Verification Using Molecular Dynamics, NMR, and X-ray Crystallography , 1995 .
[9] W. C. Still,et al. Semianalytical treatment of solvation for molecular mechanics and dynamics , 1990 .
[10] Robert W. Armstrong,et al. Multiple-Component Condensation Strategies for Combinatorial Library Synthesis , 1996 .
[11] R. Cramer,et al. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. , 1988, Journal of the American Chemical Society.
[12] A. Ghose,et al. Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity , 1986 .
[13] P. Kollman. Advances and Continuing Challenges in Achieving Realistic and Predictive Simulations of the Properties of Organic and Biological Molecules , 1996 .
[14] C. Breneman,et al. Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis , 1990 .
[15] W. L. Jorgensen,et al. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. , 1988, Journal of the American Chemical Society.
[16] Michael F. Lynch,et al. Review of ring perception algorithms for chemical graphs , 1989, J. Chem. Inf. Comput. Sci..
[17] Arup K. Ghose,et al. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics , 1989, J. Chem. Inf. Comput. Sci..
[18] K. Kendall,et al. Inadequacy of Coulomb's friction law for particle assemblies , 1986, Nature.
[19] G. Chang,et al. Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics , 1990 .
[20] William L. Jorgensen,et al. Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions , 1993, J. Comput. Chem..
[21] B. Honig,et al. Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory , 1994 .
[22] William L. Jorgensen,et al. Computational studies on fk506 conformational search and molecular dynamics simulation in water , 1991 .