MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation, Synthesis, and Biological Evaluation
暂无分享,去创建一个
Nathan Brown | Julian Blagg | Nicholas C. Firth | Butrus Atrash | J. Blagg | Nathan Brown | B. Atrash
[1] Sereina Riniker,et al. Open-source platform to benchmark fingerprints for ligand-based virtual screening , 2013, Journal of Cheminformatics.
[2] P. Hawkins,et al. Comparison of shape-matching and docking as virtual screening tools. , 2007, Journal of medicinal chemistry.
[3] Stephen D. Roughley,et al. The Medicinal Chemist′s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates , 2011 .
[4] Dimitar Hristozov,et al. Multiobjective De Novo Design of Synthetically Accessible Compounds , 2013 .
[5] Michael M. Hann,et al. RECAP — Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry. , 1998 .
[6] A. Voet,et al. Fragment based drug design: from experimental to computational approaches. , 2012, Current medicinal chemistry.
[7] Peter Ertl,et al. Evaluation of a Semi-Automated Workflow for Fragment Growing , 2015, J. Chem. Inf. Model..
[8] Jürgen Bajorath,et al. Matched molecular pairs derived by retrosynthetic fragmentation , 2014 .
[9] A. Hopkins,et al. The role of ligand efficiency metrics in drug discovery , 2014, Nature Reviews Drug Discovery.
[10] Nathan Brown,et al. Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality of Molecules , 2012, J. Chem. Inf. Model..
[11] L. R. Dice. Measures of the Amount of Ecologic Association Between Species , 1945 .
[12] Isaac M. Westwood,et al. Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3,2-c]pyridine Inhibitors of Mitotic Kinase Monopolar Spindle 1 (MPS1) , 2013, Journal of medicinal chemistry.
[13] Markus Hartenfeller,et al. DOGS: Reaction-Driven de novo Design of Bioactive Compounds , 2012, PLoS Comput. Biol..
[14] Valerie J. Gillet,et al. SPROUT: Recent developments in the de novo design of molecules , 1994, J. Chem. Inf. Comput. Sci..
[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] John P. Overington,et al. ChEMBL: a large-scale bioactivity database for drug discovery , 2011, Nucleic Acids Res..
[17] Gregory Landrum,et al. RDKit: Open-source cheminformatics. Release 2014.03.1 , 2014 .
[18] Ruth Brenk,et al. Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library , 2011, J. Chem. Inf. Model..
[19] Peter Ertl,et al. IADE: a system for intelligent automatic design of bioisosteric analogs , 2012, Journal of Computer-Aided Molecular Design.
[20] Thierry Langer,et al. Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations. , 2006 .
[21] J. Hughes,et al. Physiochemical drug properties associated with in vivo toxicological outcomes. , 2008, Bioorganic & medicinal chemistry letters.
[22] Johann Gasteiger,et al. A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules. , 2004 .
[23] Peter J. Fleming,et al. Combinatorial Library Design Using a Multiobjective Genetic Algorithm , 2002, J. Chem. Inf. Comput. Sci..
[24] R Scott Obach,et al. Biotransformation reactions of five-membered aromatic heterocyclic rings. , 2002, Chemical research in toxicology.
[25] Warren R. J. D. Galloway,et al. The Basics of Diversity‐Oriented Synthesis , 2013 .
[26] Nathan Brown,et al. Multi-objective optimization methods in drug design. , 2013, Drug discovery today. Technologies.
[27] Sarah R. Langdon,et al. Scaffold Diversity of Exemplified Medicinal Chemistry Space , 2011, J. Chem. Inf. Model..
[28] P. Selzer,et al. Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. , 2000, Journal of medicinal chemistry.
[29] Constantinos S. Pattichis,et al. De Novo Drug Design Using Multiobjective Evolutionary Graphs , 2009, J. Chem. Inf. Model..
[30] Nicholas A. McGrath,et al. A Graphical Journey of Innovative Organic Architectures That Have Improved Our Lives , 2010 .
[31] Michael T. M. Emmerich,et al. Multi-Objective Evolutionary Design of Adenosine Receptor Ligands , 2012, J. Chem. Inf. Model..
[32] Matthew D Segall,et al. Multi-parameter optimization: identifying high quality compounds with a balance of properties. , 2012, Current pharmaceutical design.
[33] Johann Gasteiger,et al. A novel workflow for the inverse QSPR problem using multiobjective optimization , 2006, J. Comput. Aided Mol. Des..
[34] Yoshimasa Takahashi,et al. De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary Approach , 2014, J. Chem. Inf. Model..
[35] Sheng-Yong Yang,et al. PhDD: a new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility. , 2010, Journal of molecular graphics & modelling.
[36] Woody Sherman,et al. Boosting Virtual Screening Enrichments with Data Fusion: Coalescing Hits from Two-Dimensional Fingerprints, Shape, and Docking , 2013, J. Chem. Inf. Model..
[37] David Rogers,et al. Extended-Connectivity Fingerprints , 2010, J. Chem. Inf. Model..
[38] Schmid,et al. "Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening. , 1999, Angewandte Chemie.
[39] Gaël Varoquaux,et al. Scikit-learn: Machine Learning in Python , 2011, J. Mach. Learn. Res..
[40] Tudor I. Oprea,et al. Chapter 2:Drug-Like Physicochemical Properties , 2011 .
[41] L Meijer,et al. CR8, a potent and selective, roscovitine-derived inhibitor of cyclin-dependent kinases , 2008, Oncogene.
[42] I. Aldoss,et al. Seliciclib in malignancies , 2009, Expert opinion on investigational drugs.
[43] Ian Collins,et al. Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2 , 2013, PloS one.
[44] Stjepan Uldrijan,et al. Cyclin-dependent kinase inhibitors as anticancer drugs. , 2010, Current drug targets.
[45] Paul Workman,et al. Design, synthesis and biological evaluation of 6-pyridylmethylaminopurines as CDK inhibitors. , 2011, Bioorganic & medicinal chemistry.
[46] P. Leeson,et al. The influence of drug-like concepts on decision-making in medicinal chemistry , 2007, Nature Reviews Drug Discovery.
[47] David E. Goldberg,et al. Genetic algorithms and Machine Learning , 1988, Machine Learning.
[48] R. Venkataraghavan,et al. Atom pairs as molecular features in structure-activity studies: definition and applications , 1985, J. Chem. Inf. Comput. Sci..
[49] Luhua Lai,et al. LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design , 2000 .