Tautomers and reference 3D-structures: the orphans of in silico drug design
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[1] C. Cramer,et al. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. , 2009, The journal of physical chemistry. B.
[2] J. Tomasi,et al. Quantum mechanical continuum solvation models. , 2005, Chemical reviews.
[3] Krishnan Raghavachari,et al. Gaussian-2 theory using reduced Moller--Plesset orders , 1993 .
[4] H. Lanig,et al. SCRF-DFT and NMR comparison of tetracycline and 5a,6-anhydrotetracycline in solution. , 2006, The journal of physical chemistry. B.
[5] Jacopo Tomasi,et al. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent , 1994 .
[6] Gerd Folkers,et al. Tautomerism in Computer‐Aided Drug Design , 2003, Journal of receptor and signal transduction research.
[7] M. Coote,et al. A universal approach for continuum solvent pKa calculations: are we there yet? , 2009 .
[8] L. Curtiss,et al. Gaussian-3 (G3) theory for molecules containing first and second-row atoms , 1998 .
[9] C. Cramer,et al. A universal approach to solvation modeling. , 2008, Accounts of chemical research.
[10] R. Pierotti,et al. A scaled particle theory of aqueous and nonaqueous solutions , 1976 .
[11] M. Hartmann. Molecular mechanics. Von ULRICH BURKERT und NORMAN L. ALLINGER. ACS Monograph 177. Washington: American Chemical Society 1982. 430 S., US $ 77.95 , 1984 .
[12] Junmei Wang,et al. Development and testing of a general amber force field , 2004, J. Comput. Chem..
[13] T. Langer,et al. Tautomerism in structure-based 3D pharmacophore modeling , 2008, Chemistry Central Journal.
[14] Krishnan Raghavachari,et al. Gaussian-2 theory for molecular energies of first- and second-row compounds , 1991 .
[15] David J. Giesen,et al. A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents , 1997 .
[16] Loriano Storchi,et al. Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases , 2009, J. Chem. Inf. Model..
[17] Bernd Beck,et al. A Surface-Integral Model for Log POW , 2010, J. Chem. Inf. Model..
[18] G. Torrie,et al. Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid , 1974 .
[19] Charles L. Brooks,et al. Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems , 2006 .
[20] A. Ghose,et al. Estimating Aqueous Solvation and Lipophilicity of Small Organic Molecules: A Comparative Overview of Atom/Group Contribution Methods , 2000 .
[21] F. Javier Luque,et al. Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations , 2005 .
[22] T. Clark,et al. A Consistent Dataset of Kinetic Solubilities for Early‐Phase Drug Discovery , 2009, ChemMedChem.
[23] Jan M. L. Martin. Chapter 3 Computational Thermochemistry: A Brief Overview of Quantum Mechanical Approaches , 2005 .
[24] K M Merz,et al. GB/SA water model for the Merck molecular force field (MMFF). , 2000, Journal of molecular graphics & modelling.
[25] P. Schleyer,et al. Modern Molecular Mechanics and ab Initio Calculations on Benzylic and Cyclic Delocalized Cations , 1998 .
[26] Krishnan Raghavachari,et al. Gaussian-3 theory using reduced Mo/ller-Plesset order , 1999 .
[27] Donald G. Truhlar,et al. Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange , 2005 .
[28] James D. Watson,et al. The Double Helix: A Personal Account of the Discovery of the Structure of DNA , 1968 .
[29] T. Clark,et al. Empirical force‐field and ab initio calculations on delocalized open chain cations , 1997 .
[30] A. Klamt,et al. COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient , 1993 .
[31] José Elguero,et al. The Tautomerism of heterocycles , 1976 .
[32] Thomas A. Halgren,et al. Merck molecular force field. IV. conformational energies and geometries for MMFF94 , 1996, J. Comput. Chem..
[33] Timothy Clark,et al. Empirical force field and ab initio calculations on allyl cations , 1997, J. Comput. Chem..
[34] Thomas A. Halgren,et al. Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94 , 1996, J. Comput. Chem..
[35] Neysa Nevins,et al. Molecular mechanics (MM4) calculations on conjugated hydrocarbons , 1996, J. Comput. Chem..
[36] Arieh Warshel,et al. Polarizable Force Fields: History, Test Cases, and Prospects. , 2007, Journal of chemical theory and computation.
[37] T. Halgren. Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions , 1996 .
[38] J. M. García de la Vega,et al. Approximating correlation effects in multiconfigurational self-consistent field calculations of spin-spin coupling constants. , 2008, The Journal of chemical physics.
[39] Norman L. Allinger,et al. The MMP2 calculational method , 1987 .
[40] Peter Politzer,et al. σ-hole bonding between like atoms; a fallacy of atomic charges , 2008, Journal of molecular modeling.
[41] Bernd Beck,et al. Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier , 2010, J. Chem. Inf. Model..
[42] Jenn-Huei Lii,et al. An improved force field (MM4) for saturated hydrocarbons , 1996, J. Comput. Chem..
[43] Neysa Nevins,et al. Molecular mechanics (MM4) calculations on alkenes , 1996, J. Comput. Chem..
[44] W. Danikiewicz. How reliable are gas-phase proton affinity values of small carbanions? A comparison of experimental data with values calculated using Gaussian-3 and CBS compound methods , 2009 .
[45] Timothy Clark,et al. Halogen bonding: the σ-hole , 2007 .
[46] L. Curtiss,et al. Gaussian-4 theory using reduced order perturbation theory. , 2007, The Journal of chemical physics.
[47] Scott R. Wilson,et al. Hyperconjugative effects on carbon—Carbon bond lengths in molecular mechanics (MM4) , 1996 .
[48] T. Halgren,et al. Polarizable force fields. , 2001, Current opinion in structural biology.
[49] Loriano Storchi,et al. New and Original pKa Prediction Method Using Grid Molecular Interaction Fields , 2007, J. Chem. Inf. Model..
[50] Matthias Rarey,et al. Towards an Integrated Description of Hydrogen Bonding and Dehydration: Decreasing False Positives in Virtual Screening with the HYDE Scoring Function , 2008, ChemMedChem.
[51] F. Javier Luque,et al. Solvation in octanol: parametrization of the continuum MST model , 2001, J. Comput. Chem..
[52] A. Warshel,et al. Frozen density functional approach for ab initio calculations of solvated molecules , 1993 .
[53] P. Schleyer,et al. A new method for empirical force field calculations on localized and delocalized carbocations , 1996, J. Comput. Chem..
[54] Peter Beak,et al. Energies and alkylations of tautomeric heterocyclic compounds: old problems - new answers , 1977 .
[55] Donald G Truhlar,et al. SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters. , 2005, Journal of chemical theory and computation.
[56] Thomas A. Halgren,et al. Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules , 1996, J. Comput. Chem..
[57] L. Curtiss,et al. Gaussian-4 theory. , 2007, The Journal of chemical physics.
[58] Krishnan Raghavachari,et al. GAUSSIAN-3 THEORY USING DENSITY FUNCTIONAL GEOMETRIES AND ZERO-POINT ENERGIES , 1999 .
[59] Paul M. Selzer,et al. The Impact of Tautomer Forms on Pharmacophore-Based Virtual Screening , 2006, J. Chem. Inf. Model..
[60] Markus Meuwly,et al. Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields. , 2009, The journal of physical chemistry. A.
[62] Klaus Mecke,et al. Fundamental measure theory for inhomogeneous fluids of nonspherical hard particles. , 2009, Physical review letters.
[63] L. Curtiss,et al. The accurate determination of enthalpies of formation , 1993 .
[64] T. Halgren. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 , 1996, J. Comput. Chem..
[65] K. Mecke,et al. Solvation of proteins: linking thermodynamics to geometry. , 2007, Physical review letters.