Comparing pharmacophore models derived from crystallography and NMR ensembles
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[1] J. M. Bradshaw,et al. Probing the "two-pronged plug two-holed socket" model for the mechanism of binding of the Src SH2 domain to phosphotyrosyl peptides: a thermodynamic study. , 1998, Biochemistry.
[2] J. Andrew McCammon,et al. Method for Including the Dynamic Fluctuations of a Protein in Computer-Aided Drug Design , 1999 .
[3] Heather A Carlson,et al. Exploring experimental sources of multiple protein conformations in structure-based drug design. , 2007, Journal of the American Chemical Society.
[4] Cheng Peng,et al. Discovery of Novel Focal Adhesion Kinase Inhibitors Using a Hybrid Protocol of Virtual Screening Approach Based on Multicomplex-Based Pharmacophore and Molecular Docking , 2012, International journal of molecular sciences.
[5] Yu-Quan Wei,et al. Towards more accurate pharmacophore modeling: Multicomplex-based comprehensive pharmacophore map and most-frequent-feature pharmacophore model of CDK2. , 2008, Journal of molecular graphics & modelling.
[6] T. Pawson,et al. SH2 domains recognize specific phosphopeptide sequences , 1993, Cell.
[7] U. Deva Priyakumar,et al. Dynamics Based Pharmacophore Models for Screening Potential Inhibitors of Mycobacterial Cyclopropane Synthase , 2015, J. Chem. Inf. Model..
[8] Alexander D. MacKerell,et al. Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling , 2014, J. Comput. Aided Mol. Des..
[9] Stuart L. Schreiber,et al. Calcineurin is a common target of cyclophilin-cyclosporin A and FKBP-FK506 complexes , 1991, Cell.
[10] David Ryan Koes,et al. Pharmacophore Modeling: Methods and Applications , 2015 .
[11] Gerhard Wolber,et al. In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations* , 2015, The Journal of Biological Chemistry.
[12] F. Bushman,et al. Developing a dynamic pharmacophore model for HIV-1 integrase. , 2000, Journal of medicinal chemistry.
[13] James G. Nourse,et al. Reoptimization of MDL Keys for Use in Drug Discovery , 2002, J. Chem. Inf. Comput. Sci..
[14] Anna L. Bowman,et al. Approximating Protein Flexibility through Dynamic Pharmacophore Models: Application to Fatty Acid Amide Hydrolase (FAAH) , 2011, J. Chem. Inf. Model..
[15] Michael J. Eck,et al. Three-dimensional structure of the tyrosine kinase c-Src , 1997, Nature.
[16] Vincent B. Chen,et al. Correspondence e-mail: , 2000 .
[17] S. Schreiber,et al. Chemistry and biology of the immunophilins and their immunosuppressive ligands. , 1991, Science.
[18] Heather A. Carlson,et al. Automated clustering of probe molecules from solvent mapping of protein surfaces: new algorithms applied to hot-spot mapping and structure-based drug design , 2008, J. Comput. Aided Mol. Des..
[19] D. Erdmann,et al. Structural basis for specificity of GRB2-SH2 revealed by a novel ligand binding mode , 1996, Nature Structural Biology.
[20] D. Rognan,et al. Protein-Ligand Pharmacophores: Concept, Design and Applications , 2015 .
[21] S. Harrison,et al. Recognition of a high-affinity phosphotyrosyl peptide by the Src homology-2 domain of p56lck , 1993, Nature.
[22] Heather A Carlson,et al. Gaussian-weighted RMSD superposition of proteins: a structural comparison for flexible proteins and predicted protein structures. , 2006, Biophysical journal.
[23] T. Willson,et al. Ligand binding and co-activator assembly of the peroxisome proliferator-activated receptor-γ , 1998, Nature.
[24] T. N. Bhat,et al. The Protein Data Bank , 2000, Nucleic Acids Res..
[25] Stefano Alcaro,et al. A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins , 2015, J. Chem. Inf. Model..
[26] Kam Y. J. Zhang,et al. Pharmacophore modeling: advances, limitations, and current utility in drug discovery , 2014 .
[27] Lei Fang,et al. Pharmacophore Modeling using Site-Identification by Ligand Competitive Saturation (SILCS) Method with Multiple Probe Molecules , 2015 .
[28] Tingjun Hou,et al. Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures , 2013, J. Chem. Inf. Model..
[29] M. M. Sanders,et al. From the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modeling , 2012 .
[30] Thierry Langer,et al. Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations , 2017, J. Chem. Inf. Model..
[31] Heather A Carlson,et al. Protein flexibility and species specificity in structure-based drug discovery: dihydrofolate reductase as a test system. , 2007, Journal of the American Chemical Society.
[32] Stuart L. Schreiber,et al. A mammalian protein targeted by G1-arresting rapamycin–receptor complex , 1994, Nature.
[33] T. Halgren. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 , 1996, J. Comput. Chem..
[34] Peter Tontonoz,et al. Fat and beyond: the diverse biology of PPARgamma. , 2008, Annual review of biochemistry.
[35] T. Dinis,et al. Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach , 2017, PloS one.
[36] John P. Overington,et al. ChEMBL: a large-scale bioactivity database for drug discovery , 2011, Nucleic Acids Res..
[37] Heather A. Carlson,et al. Incorporating Dynamics in E. coli Dihydrofolate Reductase Enhances Structure-Based Drug Discovery , 2007, J. Chem. Inf. Model..
[38] Alexander D. MacKerell,et al. Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules , 2015, J. Chem. Inf. Model..