H. Villar

发表

Chemoproteomics as a basis for post-genomic drug discovery.

P. Beroza, H. Villar, M. Wick, 2002, Drug discovery today.

Predicting ligand binding to proteins by affinity fingerprinting.

David M. Rocke, H. Villar, L. Kauvar, 1995, Chemistry & biology.

A theoretical conformational study of s-tetrathiane, s-tetroxane and their methyl derivatives

H. Villar, E. Castro, O. Stradella, 1986 .

Strategies for Indirect Computer-Aided Drug Design

H. Villar, G. Loew, I. Alkorta, 1993, Pharmaceutical Research.

Novel cyclooxygenase-1 inhibitors discovered using affinity fingerprints.

P. Beroza, H. Villar, M. Wick, 2004, Journal of medicinal chemistry.

Design of chemical libraries for screening

Hugo O Villar, Mark R Hansen, H. Villar, 2009, Expert opinion on drug discovery.

Atom based parametrization for a conformationally dependent hydrophobic index

H. Villar, G. Loew, Angelina Kantola, 1991 .

Design, synthesis, and evaluation of latent alkylating agents activated by glutathione S-transferase.

H. Villar, M. Lyttle, A. Satyam, 1996, Journal of medicinal chemistry.

Computation of the polarizability of anthracene

H. Villar, J. Pérez, J. J. Pérez, 1992 .

Structure, vibrational spectra, and IR intensities of polyenes from ab initio SCF calculations

H. Villar, E. Clementi, J. Watts, 1988 .

A path from primary protein sequence to ligand recognition

H. Villar, D. Sem, M. Hansen, 2003, Proteins.

Ab initio and electron correlation corrected energy band structure of polymeric five-membered heterocycles

H. Villar, M. Dupuis, P. Otto, 1993 .

On the density matrix definition of valency

H. Villar, E. Castro, O. Stradella, 1986 .

Quantum Mechanical Simulations of Polymers for Molecular Electronics and Photonics

H. Villar, E. Clementi, M. Dupuis, 1987 .

Molecular electrostatic potential of D1 and D2 dopamine agonists.

H. Villar, I. Alkorta, 1994, Journal of medicinal chemistry.

Amino acid preferences of small, naturally occurring polypeptides.

H. Villar, R. Koehler, 2000, Biopolymers.

Properties of selective type I benzodiazepine receptor ligands

H. Villar, G. Loew, 1991 .

Theoretical study of the calcium dication hydrates

H. Villar, E. Castro, R. Cachau, 1989 .

Defects in doped polyacetylene: An ab initio infrared and Raman spectroscopy of solitons

H. Villar, E. Clementi, M. Dupuis, 1988 .

MCSCF study of polaron- and bipolaron-like defects in smallall-trans conjugated polyenes

H. Villar, M. Dupuis, 1992 .

The structures of human glutathione transferase P1-1 in complex with glutathione and various inhibitors at high resolution.

H. Villar, J. Rossjohn, M. Parker, 1997, Journal of molecular biology.

Considerations on the recognition of the D1 receptor by agonists

Hugo O. Villar, Ibon Alkorta, H. Villar, 1993, J. Comput. Aided Mol. Des..

The general atomic and molecular electronic structure system hondo: Version 7.0

Michel Dupuis, Hugo O. Villar, John D. Watts, 1989 .

Conformational analysis of 2,3,6,7‐tetrahydroazepines with implications for D1‐selective benzazepines

Hugo O. Villar, Ibon Alkorta, Raul E. Cachau, 1993, J. Comput. Chem..

Calculations of heat of solvation by a simple electrostatic approach to molecular interactions

H. Villar, E. Castro, R. Cachau, 2010 .

Toward the design of chemical libraries for mass screening biased against mutagenic compounds.

H O Villar, H. Villar, O Llorens, 2001, Journal of medicinal chemistry.

Thermodynamic analysis of binding to the cerebellar type I benzodiazepine receptor.

H. Villar, M. Davies, G. Loew, 1992, European journal of pharmacology.

HONDO: A General Atomic and Molecular Electronic Structure System

H. Villar, J. Watts, M. Dupuis, 1989 .

Molecular polarization maps as a tool for studies of intermolecular interactions and chemical reactivity.

H. Villar, I. Alkorta, J. Pérez, 1994, Journal of molecular graphics.

Bond orders and valencies from ab initio wavefunctions: application to prototypical molecules and to the characterization of solitons in polyenes

Michel Dupuis, Hugo O. Villar, H. Villar, 1987 .

Global physicochemical properties as activity discriminants for the mGluR1 subtype of metabotropic glutamate receptors

Marta Filizola, Hugo O. Villar, Silvina M. Tasso, 2001, J. Comput. Chem..

Using NMR for ligand discovery and optimization.

Hugo O Villar, Mark R Hansen, Jiangli Yan, 2004, Current opinion in chemical biology.

Statistical relationships among docking scores for different protein binding sites

Hugo O. Villar, Ryan T. Koehler, H. Villar, 2000, J. Comput. Aided Mol. Des..

Molecular models for recognition and activation at the benzodiazepine receptor: a review.

G H Loew, H O Villar, M F Davies, 1991, Life sciences.

Comments on the design of chemical libraries for screening

Hugo O. Villar, Ryan T. Koehler, H. Villar, 2004, Molecular Diversity.

Glubodies: randomized libraries of glutathione transferase enzymes.

H. Villar, J. Tainer, L. Kauvar, 1996, Chemistry & biology.

Design of screening libraries biased for pharmaceutical discovery

H. Villar, R. Koehler, 2000, J. Comput. Chem..

Amino acid preferences at protein binding sites

H O Villar, H. Villar, L. Kauvar, 1994, FEBS letters.

Investigation of classification methods for the prediction of activity in diverse chemical libraries

Steven L. Dixon, Hugo O. Villar, S. L. Dixon, 1999, J. Comput. Aided Mol. Des..

Computational techniques in fragment based drug discovery.

Hugo O Villar, Mark R Hansen, H. Villar, 2007, Current topics in medicinal chemistry.

Systems-based design of bi-ligand inhibitors of oxidoreductases: filling the chemical proteomic toolbox.

Maurizio Pellecchia, Daniel S Sem, H. Villar, 2004, Chemistry & biology.

Protein affinity map of chemical space.

H O Villar, H. Villar, L. Kauvar, 1998, Journal of chromatography. B, Biomedical sciences and applications.

Bioactive Diversity and Screening Library Selection via Affinity Fingerprinting

Steven L. Dixon, Hugo O. Villar, S. L. Dixon, 1998, J. Chem. Inf. Comput. Sci..

Evidence for more than two central benzodiazepine receptors in rat spinal cord.

H. Villar, M. Davies, G. Loew, 1992, European journal of pharmacology.

Molecular determinants of benzodiazepine receptor affinities and anticonvulsant activities.

H. Villar, M. Davies, G. Loew, 1989, Molecular pharmacology.

Mining and visualizing the chemical content of large databases.

Hugo O Villar, Mark R Hansen, H. Villar, 2009, Current opinion in drug discovery & development.

Characterization of the bioactive form and molecular determinants of recognition of cyclic enkephalin peptides at the δ‐opioid receptor

H. Villar, Gilda H. Loew, Clifford Chew, 1993, Biopolymers.

Characterization of low-energy conformational domains for Met-enkephalin

Hugo O. Villar, Gilda H. Loew, Juan J. Perez, 1992, J. Comput. Aided Mol. Des..

Theoretical study of the flexibility and solution conformation of the cyclic opioid peptides [D-Pen2,D-Pen5]enkephalin and [D-Pen2,L-Pen5]enkephalin.

G H Loew, H O Villar, H. Villar, 1991, Molecular pharmacology.

Conformational and electronic properties of met-enkephalin

H. Villar, G. Loew, J. J. Pérez, 1991 .

LASSOO: a generalized directed diversity approach to the design and enrichment of chemical libraries.

S. L. Dixon, H O Villar, H. Villar, 1999, Journal of medicinal chemistry.

- Library Design, Chemical Space, and Drug Likeness

Hugo O. Villar, H. Villar, 2015 .

Exhaustive enumeration of molecular substructures

Hugo O. Villar, Richard G. A. Bone, H. Villar, 1997, J. Comput. Chem..

Ligand‐based protein alignment and isozyme specificity of glutathione S‐transferase inhibitors

H O Villar, H. Villar, K. E. Bauer, 1997, Proteins.

Differentiation of δ, μ, and κ opioid receptor agonists based on pharmacophore development and computed physicochemical properties

Marta Filizola, Hugo O. Villar, Gilda H. Loew, 2001, J. Comput. Aided Mol. Des..

Comparison of methods to estimate the free energy of solvation:Importance in the modulation of the affinity of 3‐benzazepines for the D1receptor

Juan Jesús Pérez, Hugo O. Villar, Ibon Alkorta, 1993, J. Comput. Chem..

Prevalence of Scaffolds in Human Cytochrome P 450 Inhibitors Identified Using the LOPAC 1280 Library of Pharmacologically Active Compounds

H. Villar, M. Hansen, Richard Kho, 2006 .

Molecular modulators of benzodiazepine receptor ligand binding

H. Villar, G. Loew, 2009 .

Quantum mechanical parametrization of a conformationally dependent hydrophobic index

Hugo O. Villar, Ibon Alkorta, H. Villar, 1992 .

Novel procedure for structure refinement in homology modeling and its application to the human class Mu glutathione S-transferases.

H. Villar, J. Erickson, R. Cachau, 1994, Protein engineering.

A conformational study of cocaine and its diastereomers

H. Villar, G. Loew, 1990 .

Investigation of structural and electronic biases in mutagenic compounds

Hugo O. Villar, Juan J. Perez, H. Villar, 2002 .

Development of an Informatics Platform for Therapeutic Protein and Peptide Analytics

Hugo O. Villar, Eric Feyfant, Mark R. Hansen, 2013, J. Chem. Inf. Model..

Deciphering cryptic similarities in protein binding sites.

H. Villar, L. Kauvar, Kauvar, 1998, Current opinion in biotechnology.

Ring systems in mutagenicity databases.

Hugo O Villar, Mark R Hansen, H. Villar, 2005, Journal of medicinal chemistry.

Theoretical analysis of the isomerization of fluorocarbonyl thiocyanate

H. Villar, E. Castro, A. Jubert, 1986 .