Introduction to Chemoinformatics in Drug Discovery – A Personal View
暂无分享,去创建一个
[1] B L Kalman,et al. Computer-assisted modeling of the picrotoxinin and gamma-butyrolactone receptor site. , 1983, Molecular pharmacology.
[2] G. Marshall,et al. Conformationally restricted TRH analogues: constraining the pyroglutamate region. , 2002, Bioorganic & medicinal chemistry.
[3] D. Riley. Rational design of synthetic enzymes and their potential utility as human pharmaceuticals , 2000 .
[4] M Karplus,et al. The Levinthal paradox: yesterday and today. , 1997, Folding & design.
[5] Tudor I. Oprea,et al. Chemography: the Art of Navigating in Chemical Space , 2000 .
[6] Ioan Motoc,et al. Molecular Shape Descriptors , 1983, Steric Effects in Drug Design.
[7] Chris M. W. Ho,et al. DBMAKER: A set of programs to generate three-dimensional databases based upon user-specified criteria , 1995, J. Comput. Aided Mol. Des..
[8] D. T. Jones,et al. A new approach to protein fold recognition , 1992, Nature.
[9] 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.
[10] D. Baker,et al. Prediction of local structure in proteins using a library of sequence-structure motifs. , 1998, Journal of molecular biology.
[11] R Abagyan,et al. High-throughput docking for lead generation. , 2001, Current opinion in chemical biology.
[12] G. Flynn. Substituent Constants for Correlation Analysis in Chemistry and Biology. , 1980 .
[13] J. Sufrin,et al. Steric mapping of the L-methionine binding site of ATP:L-methionine S-adenosyltransferase. , 1981, Molecular pharmacology.
[14] P J Goodford,et al. Drug design by the method of receptor fit. , 1984, Journal of medicinal chemistry.
[15] P. Gund. Three-Dimensional Pharmacophoric Pattern Searching , 1977 .
[16] Richard Bonneau,et al. Ab initio protein structure prediction of CASP III targets using ROSETTA , 1999, Proteins.
[17] Chris M. W. Ho. In Silico Lead Optimization , 2005 .
[18] R. Natesh,et al. Crystal structure of the human angiotensin-converting enzyme–lisinopril complex , 2003, Nature.
[19] W. C. Still,et al. Semianalytical treatment of solvation for molecular mechanics and dynamics , 1990 .
[20] Analysis of the Binding Surfaces of Proteins , 1999 .
[21] M. Caruthers,et al. Gene synthesis machines: DNA chemistry and its uses. , 1985, Science.
[22] I. Kuntz,et al. Ligand solvation in molecular docking , 1999, Proteins.
[23] A J Olson,et al. Automated docking in crystallography: Analysis of the substrates of aconitase , 1993, Proteins.
[24] R. Cramer,et al. Recent advances in comparative molecular field analysis (CoMFA). , 1989, Progress in clinical and biological research.
[25] P. Goodford. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.
[26] D. Baker,et al. Design of a Novel Globular Protein Fold with Atomic-Level Accuracy , 2003, Science.
[27] Dorica Mayer,et al. A unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studies , 1987, J. Comput. Aided Mol. Des..
[28] R. Zwanzig,et al. Levinthal's paradox. , 1992, Proceedings of the National Academy of Sciences of the United States of America.
[29] A H BECKETT,et al. SYNTHETIC ANALGESICS: STEREOCHEMICAL CONSIDERATIONS , 1954, The Journal of pharmacy and pharmacology.
[30] L. Kier,et al. A theoretical study of receptor site models for trimethylammonium group interaction. , 1974, Journal of theoretical biology.
[31] T J. Ritchie,et al. Chemoinformatics: manipulating chemical information to facilitate decision-making in drug discovery. , 2001, Drug discovery today.
[32] Barry A. Bunin,et al. A general and expedient method for the solid-phase synthesis of 1,4-benzodiazepine derivatives , 1992 .
[33] A. Verkman. Drug discovery in academia. , 2004, American journal of physiology. Cell physiology.
[34] Garland R. Marshall,et al. Properties of intraglobular contacts in proteins: an approach to prediction of tertiary structure , 1994, 1994 Proceedings of the Twenty-Seventh Hawaii International Conference on System Sciences.
[35] G R Marshall,et al. Ab initio modeling of small, medium, and large loops in proteins. , 2001, Biopolymers.
[36] Garland R. Marshall,et al. Constrained Peptidomimetics for TRH: cis-Peptide Bond Analogs , 2000 .
[37] Garland R. Marshall,et al. VALIDATE: A New Method for the Receptor-Based Prediction of Binding Affinities of Novel Ligands , 1996 .
[38] Garland R. Marshall,et al. The Conformational Parameter in Drug Design: The Active Analog Approach , 1979 .
[39] Yi Li,et al. In silico ADME/Tox: why models fail , 2003, J. Comput. Aided Mol. Des..
[40] Dennis P. Riley,et al. Computer-Aided Design (CAD) of Synzymes: Use of Molecular Mechanics (MM) for the Rational Design of Superoxide Dismutase Mimics. , 1999, Inorganic chemistry.
[41] Tudor I. Oprea,et al. Chemical space navigation in lead discovery. , 2002, Current opinion in chemical biology.
[42] C. Hansch,et al. A NEW SUBSTITUENT CONSTANT, PI, DERIVED FROM PARTITION COEFFICIENTS , 1964 .
[43] R. D. Iii Cramer. BC(DEF) PARAMETERS. 1. THE INTRINSIC DIMENSIONALITY OF INTERMOLECULAR INTERACTIONS IN THE LIQUID STATE , 1980 .
[44] J M Blaney,et al. A geometric approach to macromolecule-ligand interactions. , 1982, Journal of molecular biology.
[45] R D Cramer,et al. Three-dimensional structure-activity relationships. , 1988, Trends in pharmacological sciences.
[46] R. B. Merrifield. Solid phase peptide synthesis. I. the synthesis of a tetrapeptide , 1963 .
[47] G R Marshall,et al. Conformationally restricted TRH analogs: a probe for the pyroglutamate region. , 1996, Journal of medicinal chemistry.
[48] The use of insoluble polymer supports in general organic synthesis , 1978 .
[49] R Woods,et al. Conformational analysis and active site modelling of angiotensin-converting enzyme inhibitors. , 1985, Journal of medicinal chemistry.
[50] Garland R. Marshall,et al. Electrochemical Cyclization of Dipeptides toward Novel Bicyclic, Reverse-Turn Peptidomimetics. 1. Synthesis and Conformational Analysis of 7,5-Bicyclic Systems , 1995 .
[51] Tudor I. Oprea. Current trends in lead discovery: Are we looking for the appropriate properties? , 2002, J. Comput. Aided Mol. Des..
[52] R Green,et al. Chemoinformatics--a new name for an old problem? , 1999, Current opinion in chemical biology.
[53] Chris M. W. Ho,et al. SPLICE: A program to assemble partial query solutions from three-dimensional database searches into novel ligands , 1993, J. Comput. Aided Mol. Des..
[54] G. M. Crippen,et al. Distance geometry and conformational calculations , 1981 .
[55] Tudor I. Oprea,et al. Integrating virtual screening in lead discovery. , 2004, Current opinion in chemical biology.
[56] Garland R. Marshall,et al. 3D-QSAR of angiotensin-converting enzyme and thermolysin inhibitors: A comparison of CoMFA models based on deduced and experimentally determined active site geometries , 1993 .
[57] David S. Goodsell,et al. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function , 1998, J. Comput. Chem..
[58] Tudor I. Oprea,et al. Is There a Difference Between Leads and Drugs? A Historical Perspective. , 2001 .
[59] Eric A Welsh,et al. ProVal: A protein‐scoring function for the selection of native and near‐native folds , 2003, Proteins.
[60] G. Marshall,et al. Molecular Shape Descriptors. 3. Steric Mapping of Biological Receptor , 1985 .
[61] C. D. Barry,et al. Molecular requirements for recognition at glucoreceptor for insulin release. , 1979, Molecular pharmacology.
[62] G. Marshall,et al. Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor , 1985 .
[63] D. E. Patterson,et al. Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies , 1988 .
[64] D. Baker,et al. Prospects for ab initio protein structural genomics. , 2001, Journal of molecular biology.
[65] G. Myatt,et al. Chem-tox informatics: data mining using a medicinal chemistry building block approach. , 2001, Current opinion in drug discovery & development.
[66] Todd J. A. Ewing,et al. DREAM++: Flexible docking program for virtual combinatorial libraries , 1999, J. Comput. Aided Mol. Des..
[67] P. Hajduk,et al. Discovering High-Affinity Ligands for Proteins: SAR by NMR , 1996, Science.
[68] L G Humber,et al. Mapping the dopamine receptor. 1. Features derived from modifications in ring E of the neuroleptic butaclamol. , 1979, Journal of medicinal chemistry.
[69] Kim H. Esbensen,et al. Modelling data tables by principal components and PLS: class patterns and quantitative predictive relations , 1984 .
[70] Chris M. W. Ho,et al. Cavity search: An algorithm for the isolation and display of cavity-like binding regions , 1990, J. Comput. Aided Mol. Des..
[71] Chris M. W. Ho,et al. FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases , 1993, J. Comput. Aided Mol. Des..
[72] Andrew R. Leach,et al. An Introduction to Chemoinformatics , 2003 .
[73] F. Brown. Chapter 35 – Chemoinformatics: What is it and How does it Impact Drug Discovery. , 1998 .
[75] G E Kellogg,et al. Allosteric modifiers of hemoglobin. 2. Crystallographically determined binding sites and hydrophobic binding/interaction analysis of novel hemoglobin oxygen effectors. , 1991, Journal of medicinal chemistry.