Molecular docking to ensembles of protein structures.
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[1] D. Koshland. Application of a Theory of Enzyme Specificity to Protein Synthesis. , 1958, Proceedings of the National Academy of Sciences of the United States of America.
[2] G J Williams,et al. The Protein Data Bank: a computer-based archival file for macromolecular structures. , 1977, Journal of molecular biology.
[3] G J Williams,et al. The Protein Data Bank: a computer-based archival file for macromolecular structures. , 1978, Archives of biochemistry and biophysics.
[4] J. Gasteiger,et al. ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES , 1980 .
[5] J M Blaney,et al. A geometric approach to macromolecule-ligand interactions. , 1982, Journal of molecular biology.
[6] U. Singh,et al. A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS , 1984 .
[7] K. Wüthrich. NMR of proteins and nucleic acids , 1988 .
[8] P. Kollman,et al. An all atom force field for simulations of proteins and nucleic acids , 1986, Journal of computational chemistry.
[9] J. Mccammon,et al. Dynamics of Proteins and Nucleic Acids , 2018 .
[10] A Wlodawer,et al. X-ray crystallographic structure of a complex between a synthetic protease of human immunodeficiency virus 1 and a substrate-based hydroxyethylamine inhibitor. , 1990, Proceedings of the National Academy of Sciences of the United States of America.
[11] D. Norbeck,et al. Design, activity, and 2.8 A crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease. , 1990, Science.
[12] R. Dixon,et al. Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-A resolution. , 1991, The Journal of biological chemistry.
[13] S H Kim,et al. Molecular switch for signal transduction: structural differences between active and inactive forms of protooncogenic ras proteins. , 1992, Science.
[14] W L Jorgensen,et al. Rusting of the lock and key model for protein-ligand binding. , 1991, Science.
[15] Hans-Joachim Böhm,et al. The computer program LUDI: A new method for the de novo design of enzyme inhibitors , 1992, J. Comput. Aided Mol. Des..
[16] I. Kuntz,et al. Automated docking with grid‐based energy evaluation , 1992 .
[17] Hans-Joachim Böhm,et al. LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads , 1992, J. Comput. Aided Mol. Des..
[18] Brian K. Shoichet,et al. Molecular docking using shape descriptors , 1992 .
[19] J Moult,et al. Docking by least-squares fitting of molecular surface patterns. , 1992, Journal of molecular biology.
[20] I. Kuntz. Structure-Based Strategies for Drug Design and Discovery , 1992, Science.
[21] R Langridge,et al. Automated site-directed drug design using molecular lattices. , 1992, Journal of molecular graphics.
[22] Conrad C. Huang,et al. Automated site-directed drug design using molecular lattices , 1992 .
[23] I. Kuntz,et al. Conformational analysis of flexible ligands in macromolecular receptor sites , 1992 .
[24] S. Kim,et al. X-ray crystal structures of transforming p21 ras mutants suggest a transition-state stabilization mechanism for GTP hydrolysis. , 1992, Proceedings of the National Academy of Sciences of the United States of America.
[25] Daniel A. Gschwend,et al. Orientational sampling and rigid‐body minimization in molecular docking , 1993, Proteins.
[26] R. DesJarlais,et al. Inhibition of human immunodeficiency virus-1 protease by a C2-symmetric phosphinate. Synthesis and crystallographic analysis. , 1993, Biochemistry.
[27] M. Sutcliffe,et al. Representing an ensemble of NMR‐derived protein structures by a single structure , 1993, Protein science : a publication of the Protein Society.
[28] G. Malpeli,et al. The interaction of N-ethyl retinamide with plasma retinol-binding protein (RBP) and the crystal structure of the retinoid-RBP complex at 1.9-A resolution. , 1994, The Journal of biological chemistry.
[29] M. Mizutani,et al. Rational automatic search method for stable docking models of protein and ligand. , 1994, Journal of molecular biology.
[30] D Fischer,et al. Molecular surface representations by sparse critical points , 1994, Proteins.
[31] H. Wolfson,et al. Molecular surface recognition by a computer vision-based technique. , 1994, Protein engineering.
[32] A. Leach,et al. Ligand docking to proteins with discrete side-chain flexibility. , 1994, Journal of molecular biology.
[33] Giuseppe Zanotti,et al. Crystallographic studies on complexes between retinoids and plasma retinol-binding protein. , 1994 .
[34] Peter A. Kollman,et al. Theory of macromolecule-ligand interactions , 1994 .
[35] P. Kraulis,et al. Solution structure and dynamics of ras p21.GDP determined by heteronuclear three- and four-dimensional NMR spectroscopy. , 1994, Biochemistry.
[36] R. Glen,et al. Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. , 1995, Journal of molecular biology.
[37] G. P. Reid,et al. X-ray crystal structure analysis of the catalytic domain of the oncogene product p21H-ras complexed with caged GTP and mant dGppNHp. , 1995, Journal of molecular biology.
[38] Yutaka Yoshida,et al. Asymmetric synthesis of chiral spirocyclanes: Selective formation of 2-acyloxy-1-oxospiro[4.n]alkanes by regio- and stereoselective rearrangement of α,β-epoxy acylates in bicyclo[n.3.0]alkane systems , 1995 .
[39] Richard S. Judson,et al. Docking flexible molecules: A case study of three proteins , 1995, J. Comput. Chem..
[40] A. Brünger,et al. Conformational variability of solution nuclear magnetic resonance structures. , 1995, Journal of molecular biology.
[41] G Vriend,et al. Progesterone binding to uteroglobin: two alternative orientations of the ligand. , 1995, Protein engineering.
[42] M Karplus,et al. An automated method for dynamic ligand design , 1995, Proteins.
[43] H. Barnes,et al. Solution structure of a mammalian PCB-binding protein in complex with a PCB , 1995, Nature Structural Biology.
[44] J. Scott Dixon,et al. Flexible ligand docking using a genetic algorithm , 1995, J. Comput. Aided Mol. Des..
[45] Kevin P. Clark,et al. Flexible ligand docking without parameter adjustment across four ligand–receptor complexes , 1995, J. Comput. Chem..
[46] T. Yamazaki,et al. Three‐dimensional solution structure of the HIV‐1 protease complexed with DMP323, a novel cyclic urea‐type inhibitor, determined by nuclear magnetic resonance spectroscopy , 1996, Protein science : a publication of the Protein Society.
[47] A. N. Jain,et al. Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites. , 1996, Chemistry & biology.
[48] Thomas Lengauer,et al. A fast flexible docking method using an incremental construction algorithm. , 1996, Journal of molecular biology.
[49] Elaine C. Meng,et al. Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design. , 1997 .