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Recognizing Pitfalls in Virtual Screening: A Critical Review

Journal of chemical information and modeling, 2012-04, Vol.52 (4), p.867-881

2012

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Two protonation switches control rhodopsin activation in membranes

Proceedings of the National Academy of Sciences - PNAS, 2008-11, Vol.105 (46), p.17795-17800

2008

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Retinal Ligand Mobility Explains Internal Hydration and Reconciles Active Rhodopsin Structures

Biochemistry (Easton), 2014-01, Vol.53 (2), p.376-385

2014

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In Silico Exploration of the Trypanothione Reductase (TryR) of L. mexicana

International journal of molecular sciences, 2023-11, Vol.24 (22), p.16046

2023

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Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs

Journal of Chemical Information and Modeling, 2009-02, Vol.49 (2), p.477-491

2009

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To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus In Silico Approaches

Computation, 2024-05, Vol.12 (5), p.94

2024

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Structure-based identification of a potential non-catalytic binding site for rational drug design in the fructose 1,6-biphosphate aldolase from Giardia lamblia

Scientific reports, 2019-08, Vol.9 (1), p.11779-12, Article 11779

2019

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Chemoinformatic analysis of GRAS (Generally Recognized as Safe) flavor chemicals and natural products

PloS one, 2012-11, Vol.7 (11), p.e50798

2012

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Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations

Journal of chemical information and modeling, 2011-06, Vol.51 (6), p.1259-1270

2011

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Multitarget Structure–Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure

Journal of chemical information and modeling, 2011-09, Vol.51 (9), p.2427-2439

2011

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Molecular Recognition of the Thomsen-Friedenreich Antigen–Threonine Conjugate by Adhesion/Growth Regulatory Galectin-3: Nuclear Magnetic Resonance Studies and Molecular Dynamics Simulations

Biochemistry (Easton), 2012-09, Vol.51 (37), p.7278-7289

2012

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Retinal Counterion Switch Mechanism in Vision Evaluated by Molecular Simulations

Journal of the American Chemical Society, 2006-12, Vol.128 (51), p.16502-16503

2006

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Prediction of the experimental regioselectivity of C 60 fullerene bis‐adducts

Journal of physical organic chemistry, 2012-11, Vol.25 (11), p.894-901

2012

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Characterization of a comprehensive flavor database

Journal of chemometrics, 2011-10, Vol.25 (10), p.550-560

2011

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Retinal dynamics underlie its switch from inverse agonist to agonist during rhodopsin activation

Nature structural & molecular biology, 2011-03, Vol.18 (3), p.392

2011

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Furin inhibitors: Importance of the positive formal charge and beyond

Bioorganic & medicinal chemistry, 2012-07, Vol.20 (14), p.4462-4471

2012

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Inhibition of prohormone convertases PC1/3 and PC2 by 2,5-dideoxystreptamine derivatives

Molecular pharmacology, 2012-03, Vol.81 (3), p.440-454

2012

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Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble

Journal of computer-aided molecular design, 2010-08, Vol.24 (8), p.675-686

2010

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Distribution of toxicity values across different species and modes of action of pesticides from PESTIMEP and PPDB databases

Toxicology research (Cambridge), 2019-03, Vol.8 (2), p.146-156

2019

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Integrating virtual screening and combinatorial chemistry for accelerated drug discovery

Combinatorial chemistry & high throughput screening, 2011-07, Vol.14 (6), p.475

2011

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Identification of benzoylisoquinolines as potential anti-Chagas agents

Bioorganic & medicinal chemistry, 2012-04, Vol.20 (8), p.2587-2594

2012

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A 3D structural model of RsXXVIA, an ω-conotoxin

Structural chemistry, 2017-08, Vol.28 (4), p.901-909

2017

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Prediction of the experimental regioselectivity of C60 fullerene bis-adducts

Journal of physical organic chemistry, 2012-11, Vol.25 (11), p.894-901

2012

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Modeling of peptides containing D-amino acids: implications on cyclization

Journal of computer-aided molecular design, 2009-09, Vol.23 (9), p.677-689

2009

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Pyridin-2(1H)-ones: A Promising Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors

ChemMedChem, 2007-08, Vol.2 (8), p.1141-1147

2007

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Recognizing Pitfalls in Virtual Screening: A Critical Review

Two protonation switches control rhodopsin activation in membranes

Retinal Ligand Mobility Explains Internal Hydration and Reconciles Active Rhodopsin Structures

In Silico Exploration of the Trypanothione Reductase (TryR) of L. mexicana

Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs

To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus In Silico Approaches

Structure-based identification of a potential non-catalytic binding site for rational drug design in the fructose 1,6-biphosphate aldolase from Giardia lamblia

Chemoinformatic analysis of GRAS (Generally Recognized as Safe) flavor chemicals and natural products

Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations

Multitarget Structure–Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure

Molecular Recognition of the Thomsen-Friedenreich Antigen–Threonine Conjugate by Adhesion/Growth Regulatory Galectin-3: Nuclear Magnetic Resonance Studies and Molecular Dynamics Simulations

Retinal Counterion Switch Mechanism in Vision Evaluated by Molecular Simulations

Prediction of the experimental regioselectivity of C 60 fullerene bis‐adducts

Characterization of a comprehensive flavor database

Retinal dynamics underlie its switch from inverse agonist to agonist during rhodopsin activation

Furin inhibitors: Importance of the positive formal charge and beyond

Inhibition of prohormone convertases PC1/3 and PC2 by 2,5-dideoxystreptamine derivatives

Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble

Distribution of toxicity values across different species and modes of action of pesticides from PESTIMEP and PPDB databases

Integrating virtual screening and combinatorial chemistry for accelerated drug discovery

Identification of benzoylisoquinolines as potential anti-Chagas agents

A 3D structural model of RsXXVIA, an ω-conotoxin

Prediction of the experimental regioselectivity of C60 fullerene bis-adducts

Modeling of peptides containing D-amino acids: implications on cyclization

Pyridin-2(1H)-ones: A Promising Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors

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