Filtering databases and chemical libraries

[1]  A Binnie,et al.  Efficient discovery of inhibitory ligands for diverse targets from a small combinatorial chemical library of chimeric molecules. , 1999, Biochemical and biophysical research communications.

[2]  I. Kuntz,et al.  Structure-based discovery of inhibitors of thymidylate synthase. , 1993, Science.

[3]  P. Andrews,et al.  Functional group contributions to drug-receptor interactions. , 1984, Journal of medicinal chemistry.

[4]  Y. Martin,et al.  A general and fast scoring function for protein-ligand interactions: a simplified potential approach. , 1999, Journal of medicinal chemistry.

[5]  Aiko M. Hormann,et al.  Programs for Machine Learning. Part I , 1962, Inf. Control..

[6]  Catherine M. Murray,et al.  Design of Libraries To Explore Receptor Sites , 1999, J. Chem. Inf. Comput. Sci..

[7]  M Rarey,et al.  Detailed analysis of scoring functions for virtual screening. , 2001, Journal of medicinal chemistry.

[8]  Brian K. Shoichet,et al.  Molecular docking using shape descriptors , 1992 .

[9]  David E. Clark,et al.  Active-site-directed 3D database searching: Pharmacophore extraction and validation of hits , 1996, J. Comput. Aided Mol. Des..

[10]  M. Murcko,et al.  Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins. , 1999, Journal of medicinal chemistry.

[11]  Hans-Joachim Böhm,et al.  Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs , 1998, J. Comput. Aided Mol. Des..

[12]  Andrew R. Leach,et al.  Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery , 2001, J. Chem. Inf. Comput. Sci..

[13]  J M Barnard,et al.  Use of Markush structure analysis techniques for descriptor generation and clustering of large combinatorial libraries. , 2000, Journal of molecular graphics & modelling.

[14]  Sholom M. Weiss,et al.  Computer Systems That Learn , 1990 .

[15]  H. Kubinyi,et al.  A scoring scheme for discriminating between drugs and nondrugs. , 1998, Journal of medicinal chemistry.

[16]  I. Muegge,et al.  Simple selection criteria for drug-like chemical matter. , 2001, Journal of medicinal chemistry.

[17]  Ajay,et al.  Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? , 1998, Journal of medicinal chemistry.

[18]  G. Paderes,et al.  Efficient combinatorial filtering for desired molecular properties of reaction products. , 2000, Journal of molecular graphics & modelling.

[19]  G. V. Paolini,et al.  Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes , 1997, J. Comput. Aided Mol. Des..

[20]  I. Kuntz,et al.  Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure. , 1988, Journal of medicinal chemistry.

[21]  M Stahl,et al.  Development of filter functions for protein-ligand docking. , 1998, Journal of molecular graphics & modelling.

[22]  R. Quinn,et al.  A study of the binding requirements of calyculin A and dephosphonocalyculin A with PP1, development of a molecular recognition model for the binding interactions of the okadaic acid class of compounds with PP1. , 2015, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

[23]  J M Blaney,et al.  A geometric approach to macromolecule-ligand interactions. , 1982, Journal of molecular biology.

[24]  Stefano Moro,et al.  Molecular Modeling Studies of Human A3 Adenosine Antagonists: Structural Homology and Receptor Docking , 1998, J. Chem. Inf. Comput. Sci..

[25]  Jerry March,et al.  Advanced Organic Chemistry: Reactions, Mechanisms, and Structure , 1977 .

[26]  C. Lipinski Drug-like properties and the causes of poor solubility and poor permeability. , 2000, Journal of pharmacological and toxicological methods.

[27]  A. Ghose,et al.  Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods , 1998 .

[28]  David Weininger,et al.  SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..

[29]  Brian Hudson,et al.  Strategic Pooling of Compounds for High-Throughput Screening , 1999, J. Chem. Inf. Comput. Sci..

[30]  Tudor I. Oprea,et al.  Property distribution of drug-related chemical databases* , 2000, J. Comput. Aided Mol. Des..

[31]  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.

[32]  I. Kuntz,et al.  Automated docking with grid‐based energy evaluation , 1992 .