Molecular Interaction Fingerprints
暂无分享,去创建一个
[1] Didier Rognan,et al. Encoding Protein-Ligand Interaction Patterns in Fingerprints and Graphs , 2013, J. Chem. Inf. Model..
[2] Kam Y. J. Zhang,et al. Pharmacophore modelling as a virtual screening tool for the discovery of small molecule protein-protein interaction inhibitors. , 2012, Current pharmaceutical design.
[3] M. Gilson,et al. Public domain databases for medicinal chemistry. , 2012, Journal of medicinal chemistry.
[4] H. Gohlke,et al. Structure-based computational analysis of protein binding sites for function and druggability prediction. , 2012, Journal of biotechnology.
[5] Rama Kondru,et al. PROLIX: Rapid Mining of Protein-Ligand Interactions in Large Crystal Structure Databases , 2012, J. Chem. Inf. Model..
[6] Ming-Jing Hwang,et al. Ligand-binding site prediction using ligand-interacting and binding site-enriched protein triangles , 2012, Bioinform..
[7] David Ryan Koes,et al. PocketQuery: protein–protein interaction inhibitor starting points from protein–protein interaction structure , 2012, Nucleic Acids Res..
[8] Didier Rognan,et al. Protein-Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling , 2012, J. Chem. Inf. Model..
[9] Didier Rognan,et al. Structure‐Based Discovery of Allosteric Modulators of Two Related Class B G‐Protein‐Coupled Receptors , 2011, ChemMedChem.
[10] R. Stevens,et al. Crystal structure-based virtual screening for fragment-like ligands of the human histamine H(1) receptor. , 2011, Journal of medicinal chemistry.
[11] H. V. van Vlijmen,et al. Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development , 2011, PloS one.
[12] Hong Liu,et al. Computational Screening for Active Compounds Targeting Protein Sequences: Methodology and Experimental Validation , 2011, J. Chem. Inf. Model..
[13] Didier Rognan,et al. Agonist-dependent effects of mutations in the sphingosine-1-phosphate type 1 receptor. , 2011, European journal of pharmacology.
[14] D. Rognan,et al. Synthesis, biological evaluation, and automated docking of constrained analogues of the opioid peptide H-Dmt-D-Ala-Phe-Gly-NH₂ using the 4- or 5-methyl substituted 4-amino-1,2,4,5-tetrahydro-2-benzazepin-3-one scaffold. , 2011, Journal of medicinal chemistry.
[15] Richard D. Smith,et al. CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions , 2011, J. Chem. Inf. Model..
[16] Didier Rognan,et al. Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional Binding Site Kernel , 2011, J. Chem. Inf. Model..
[17] D. Rognan,et al. Identification of Nonpeptide Oxytocin Receptor Ligands by Receptor‐Ligand Fingerprint Similarity Search , 2011, Molecular informatics.
[18] J. Bajorath,et al. State-of-the-art in ligand-based virtual screening. , 2011, Drug discovery today.
[19] Didier Rognan,et al. sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins , 2011, Bioinform..
[20] Gerard J. P. van Westen,et al. Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets , 2011 .
[21] Jürgen Bajorath,et al. Computational Methodologies for Compound Database Searching that Utilize Experimental Protein–Ligand Interaction Information , 2010, Chemical biology & drug design.
[22] Maris Lapins,et al. Towards Proteome–Wide Interaction Models Using the Proteochemometrics Approach , 2010, Molecular informatics.
[23] Ming-Jing Hwang,et al. An interaction-motif-based scoring function for protein-ligand docking , 2010, BMC Bioinformatics.
[24] A. Marchand,et al. Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. , 2010, Nature chemical biology.
[25] David Rogers,et al. Extended-Connectivity Fingerprints , 2010, J. Chem. Inf. Model..
[26] Gisbert Schneider,et al. Virtual screening: an endless staircase? , 2010, Nature Reviews Drug Discovery.
[27] Ramaroson Andriantsitohaina,et al. Estrogen Receptor Alpha as a Key Target of Red Wine Polyphenols Action on the Endothelium , 2010, PloS one.
[28] Teruki Honma,et al. Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening , 2010, J. Chem. Inf. Model..
[29] Jürgen Bajorath,et al. Three‐Dimensional Protein–Ligand Interaction Scaling of Two‐Dimensional Fingerprints , 2009, Chemical biology & drug design.
[30] Anne Mai Wassermann,et al. Ligand Prediction for Orphan Targets Using Support Vector Machines and Various Target-Ligand Kernels Is Dominated by Nearest Neighbor Effects , 2009, J. Chem. Inf. Model..
[31] Didier Rognan,et al. Increasing selectivity of CC chemokine receptor 8 antagonists by engineering nondesolvation related interactions with the intended and off-target binding sites. , 2009, Journal of medicinal chemistry.
[32] Obdulia Rabal,et al. APIF: A New Interaction Fingerprint Based on Atom Pairs and Its Application to Virtual Screening , 2009, J. Chem. Inf. Model..
[33] Nathanael Weill,et al. Development and Validation of a Novel Protein-Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands , 2009, J. Chem. Inf. Model..
[34] Tom Blundell,et al. CREDO: A Protein–Ligand Interaction Database for Drug Discovery , 2009, Chemical biology & drug design.
[35] Eugen Lounkine,et al. Similarity Searching Using Fingerprints of Molecular Fragments Involved in Protein-Ligand Interactions , 2008, J. Chem. Inf. Model..
[36] Jarl E. S. Wikberg,et al. Interaction Model Based on Local Protein Substructures Generalizes to the Entire Structural Enzyme-Ligand Space , 2008, J. Chem. Inf. Model..
[37] Jürgen Bajorath,et al. Ligand-Target Interaction-Based Weighting of Substructures for Virtual Screening , 2008, J. Chem. Inf. Model..
[38] Jean-Philippe Vert,et al. Machine Learning for In Silico Virtual Screening and Chemical Genomics: New Strategies , 2008, Combinatorial chemistry & high throughput screening.
[39] D. Rognan,et al. Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor. , 2008, Journal of medicinal chemistry.
[40] Jean-Philippe Vert,et al. Protein-ligand interaction prediction: an improved chemogenomics approach , 2008, Bioinform..
[41] Chris G. Kruse,et al. Assessment of scaffold hopping efficiency by use of molecular interaction fingerprints. , 2008, Journal of medicinal chemistry.
[42] Suzanne C Brewerton,et al. The use of protein-ligand interaction fingerprints in docking. , 2008, Current opinion in drug discovery & development.
[43] Jean-Philippe Vert,et al. Virtual screening of GPCRs: An in silico chemogenomics approach , 2008, BMC Bioinformatics.
[44] D. Rognan. Chemogenomic approaches to rational drug design , 2007, British journal of pharmacology.
[45] Gabriele Cruciani,et al. A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application , 2007, J. Chem. Inf. Model..
[46] Gilles Marcou,et al. Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints , 2007, J. Chem. Inf. Model..
[47] Peter Willett,et al. Similarity-based virtual screening using 2D fingerprints. , 2006, Drug discovery today.
[48] Peter Willett,et al. Knowledge-Based Interaction Fingerprint Scoring: A Simple Method for Improving the Effectiveness of Fast Scoring Functions , 2006, J. Chem. Inf. Model..
[49] Zhan Deng,et al. Knowledge-based design of target-focused libraries using protein-ligand interaction constraints. , 2006, Journal of medicinal chemistry.
[50] David A. Gough,et al. Virtual Screen for Ligands of Orphan G Protein-Coupled Receptors , 2005, J. Chem. Inf. Model..
[51] Zhan Deng,et al. Interaction profiles of protein kinase-inhibitor complexes and their application to virtual screening. , 2005, Journal of medicinal chemistry.
[52] Ricardo L. Mancera,et al. Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design , 2004, J. Chem. Inf. Model..
[53] B. Roth,et al. Magic shotguns versus magic bullets: selectively non-selective drugs for mood disorders and schizophrenia , 2004, Nature Reviews Drug Discovery.
[54] Z. Deng,et al. Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions. , 2004, Journal of medicinal chemistry.
[55] Y. Martin,et al. Do structurally similar molecules have similar biological activity? , 2002, Journal of medicinal chemistry.
[56] J. Mason,et al. New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures. , 1999, Journal of medicinal chemistry.