Knowledge-based chemoinformatic approaches to drug discovery.

[1]  Brian K Shoichet,et al.  A detergent-based assay for the detection of promiscuous inhibitors , 2006, Nature Protocols.

[2]  Richard Morphy,et al.  The influence of target family and functional activity on the physicochemical properties of pre-clinical compounds. , 2006, Journal of medicinal chemistry.

[3]  Andrew C. Good,et al.  An Empirical Process for the Design of High-Throughput Screening Deck Filters , 2006, J. Chem. Inf. Model..

[4]  Dora M Schnur,et al.  Are target-family-privileged substructures truly privileged? , 2006, Journal of medicinal chemistry.

[5]  Christopher A. Lipinski,et al.  Capter 11 Filtering in Drug Discovery , 2005, Annual Reports in Computational Chemistry.

[6]  Harald Mauser,et al.  A robust clustering method for chemical structures. , 2005, Journal of medicinal chemistry.

[7]  Olaf Prien,et al.  Target‐Family‐Oriented Focused Libraries for Kinases—Conceptual Design Aspects and Commercial Availability , 2005, Chembiochem : a European journal of chemical biology.

[8]  G. Gaza-Bulseco,et al.  A 13C NMR approach to categorizing potential limitations of α, β-unsaturated carbonyl systems in drug-like molecules , 2004 .

[9]  Paul D Leeson,et al.  Time-related differences in the physical property profiles of oral drugs. , 2004, Journal of medicinal chemistry.

[10]  Michael S Lajiness,et al.  Assessment of the consistency of medicinal chemists in reviewing sets of compounds. , 2004, Journal of medicinal chemistry.

[11]  Andreas Bender,et al.  Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance , 2004, J. Chem. Inf. Model..

[12]  Charles H. Reynolds,et al.  Defining Privileged Reagents Using Subsimilarity Comparison , 2004, J. Chem. Inf. Model..

[13]  Michael S Lajiness,et al.  Molecular properties that influence oral drug-like behavior. , 2004, Current opinion in drug discovery & development.

[14]  Nicolas Foloppe,et al.  Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2.7 Million Compounds , 2004, J. Chem. Inf. Model..

[15]  Franco Lombardo,et al.  In silico ADME prediction: data, models, facts and myths. , 2003, Mini reviews in medicinal chemistry.

[16]  P. Leeson,et al.  A comparison of physiochemical property profiles of development and marketed oral drugs. , 2003, Journal of medicinal chemistry.

[17]  Xin Chen,et al.  Performance of Similarity Measures in 2D Fragment-Based Similarity Searching: Comparison of Structural Descriptors and Similarity Coefficients , 2002, J. Chem. Inf. Comput. Sci..

[18]  Gerhard Hessler,et al.  Drug Design Strategies for Targeting G‐Protein‐Coupled Receptors , 2002, Chembiochem : a European journal of chemical biology.

[19]  Y. Martin,et al.  Do structurally similar molecules have similar biological activity? , 2002, Journal of medicinal chemistry.

[20]  Martyn G. Ford,et al.  Selecting Screening Candidates for Kinase and G Protein-Coupled Receptor Targets Using Neural Networks , 2002, J. Chem. Inf. Comput. Sci..

[21]  Peter Willett,et al.  Maximum common subgraph isomorphism algorithms for the matching of chemical structures , 2002, J. Comput. Aided Mol. Des..

[22]  Robert P. Sheridan,et al.  The Most Common Chemical Replacements in Drug-Like Compounds , 2002, J. Chem. Inf. Comput. Sci..

[23]  Gordon M. Crippen,et al.  Evaluation of Ligand Overlap by Atomic Parameters , 2001, J. Chem. Inf. Comput. Sci..

[24]  Stephen D. Pickett,et al.  Classification of Kinase Inhibitors Using BCUT Descriptors , 2000, J. Chem. Inf. Comput. Sci..

[25]  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.

[26]  J J Baldwin,et al.  Prediction of drug absorption using multivariate statistics. , 2000, Journal of medicinal chemistry.

[27]  Denis M. Bayada,et al.  Polar Molecular Surface as a Dominating Determinant for Oral Absorption and Brain Penetration of Drugs , 1999, Pharmaceutical Research.

[28]  G R Marshall,et al.  Derivation of a three-dimensional pharmacophore model of substance P antagonists bound to the neurokinin-1 receptor. , 1998, Journal of medicinal chemistry.

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

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

[31]  John M. Barnard,et al.  Chemical Similarity Searching , 1998, J. Chem. Inf. Comput. Sci..

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

[33]  G. Rishton.  Reactive compounds and in vitro false positives in HTS , 1997 .

[34]  Malcolm J. McGregor,et al.  Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors , 1997, J. Chem. Inf. Comput. Sci..

[35]  Kristina Luthman,et al.  Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans , 1997, Pharmaceutical Research.

[36]  F. Lombardo,et al.  Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , 1997 .

[37]  G. Bemis,et al.  The properties of known drugs. 1. Molecular frameworks. , 1996, Journal of medicinal chemistry.

[38]  Jun Xu,et al.  GMA: A Generic Match Algorithm for Structural Homomorphism, Isomorphism, and Maximal Common Substructure Match and Its Applications , 1996, J. Chem. Inf. Comput. Sci..

[39]  A. Ghose,et al.  Determination of Pharmacophoric Geometry for Collagenase Inhibitors Using a Novel Computational Method and Its Verification Using Molecular Dynamics, NMR, and X-ray Crystallography , 1995 .

[40]  A. Ghose,et al.  Structural mimicry of adenosine by the antitumor agents 4-methoxy- and 4-amino-8-(beta-D-ribofuranosylamino)pyrimido[5,4-d]pyrimidine as viewed by a molecular modeling method. , 1989, Proceedings of the National Academy of Sciences of the United States of America.

[41]  N. Tomioka,et al.  A receptor model for tumor promoters: rational superposition of teleocidins and phorbol esters. , 1988, Proceedings of the National Academy of Sciences of the United States of America.

[42]  Ian A. Watson,et al.  Characteristic physical properties and structural fragments of marketed oral drugs. , 2004, Journal of medicinal chemistry.

[43]  Arup K. Ghose,et al.  Pharmacophore Modelling: Methods,Experimental Verification and Applications , 2002 .

[44]  Arthur A. Patchett,et al.  Chapter 26. Privileged structures — An update , 2000 .

[45]  A. Ghose,et al.  A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases. , 1999, Journal of combinatorial chemistry.

[46]  N. Vermeulen,et al.  Comprehensive medicinal chemistry , 1991 .

[47]  Marvin Johnson,et al.  Concepts and applications of molecular similarity , 1990 .