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Crystallographic Fragment Screening and Structure-Based Optimization Yields a New Class of Influenza Endonuclease Inhibitors

ACS chemical biology, 2013-11, Vol.8 (11), p.2501-2508

2013

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Structure-based classification predicts drug response in EGFR-mutant NSCLC

Nature (London), 2021-09, Vol.597 (7878), p.732-737

2021

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Excitotoxicity in the Pathogenesis of Autism

Neurotoxicity research, 2013-05, Vol.23 (4), p.393-400

2013

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Conformational Analysis of the DFG-Out Kinase Motif and Biochemical Profiling of Structurally Validated Type II Inhibitors

Journal of medicinal chemistry, 2015-01, Vol.58 (1), p.466-479

2015

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Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease

The journal of physical chemistry. B, 2015-01, Vol.119 (3), p.976-988

2015

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Discovery of Safe and Orally Effective 4-Aminoquinaldine Analogues as Apoptotic Inducers with Activity against Experimental Visceral Leishmaniasis

Antimicrobial Agents and Chemotherapy, 2012, Vol.56 (1), p.432-445

2012

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Detecting Allosteric Sites of HIV‑1 Reverse Transcriptase by X‑ray Crystallographic Fragment Screening

Journal of medicinal chemistry, 2013-04, Vol.56 (7), p.2738-2746

2013

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Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid

Journal of computer-aided molecular design, 2022-03, Vol.36 (3), p.193-203

2022

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Enhancing preclinical drug discovery with artificial intelligence

Drug discovery today, 2022-04, Vol.27 (4), p.967-984

2022

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Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015

Journal of computer-aided molecular design, 2016-09, Vol.30 (9), p.743-751

2016

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Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation

Journal of chemical theory and computation, 2016-05, Vol.12 (5), p.2459-2470

2016

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Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies

Journal of computer-aided molecular design, 2010-10, Vol.24 (10), p.843-864

2010

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3‑Hydroxyquinolin-2(1H)‑ones As Inhibitors of Influenza A Endonuclease

ACS medicinal chemistry letters, 2013-06, Vol.4 (6), p.547-550

2013

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Structural propensities of kinase family proteins from a Potts model of residue co‐variation

Protein science, 2016-08, Vol.25 (8), p.1378-1384

2016

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Hybrid Structure-Based Virtual Screening Protocol for the Identification of Novel BACE1 Inhibitors

Journal of Chemical Information and Modeling, 2009-03, Vol.49 (3), p.647-657

2009

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Crystal structures of an archaeal thymidylate kinase from Sulfolobus tokodaii provide insights into the role of a conserved active site Arginine residue

Journal of structural biology, 2017-03, Vol.197 (3), p.236-249

2017

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Molecular dynamics study of HIV-1 RT-DNA-nevirapine complexes explains NNRTI inhibition and resistance by connection mutations

Proteins, structure, function, and bioinformatics, 2014-05, Vol.82 (5), p.815-829

2014

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Phenyl substituted 3-hydroxypyridin-2(1H)-ones: Inhibitors of influenza A endonuclease

Bioorganic & medicinal chemistry, 2013-11, Vol.21 (21), p.6435-6446

2013

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Modeling the closed and open state conformations of the GABA(A) ion channel--plausible structural insights for channel gating

Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.2958-2969

2012

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Combinatorial Library Enumeration and Lead Hopping using Comparative Interaction Fingerprint Analysis and Classical 2D QSAR Methods for Seeking Novel GABAA α3 Modulators

Journal of chemical information and modeling, 2009-11, Vol.49 (11), p.2498-2511

2009

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Spices: Potential Therapeutics for Alzheimer’s Disease

The Benefits of Natural Products for Neurodegenerative Diseases, 2016, Vol.12, p.57-78

2016

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Excitotoxicity in the Pathogenesis of Autism

Handbook of Neurotoxicity, p.1949-1954

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Crystallographic Fragment Screening and Structure-Based Optimization Yields a New Class of Influenza Endonuclease Inhibitors

Structure-based classification predicts drug response in EGFR-mutant NSCLC

Excitotoxicity in the Pathogenesis of Autism

Conformational Analysis of the DFG-Out Kinase Motif and Biochemical Profiling of Structurally Validated Type II Inhibitors

Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease

Discovery of Safe and Orally Effective 4-Aminoquinaldine Analogues as Apoptotic Inducers with Activity against Experimental Visceral Leishmaniasis

Detecting Allosteric Sites of HIV‑1 Reverse Transcriptase by X‑ray Crystallographic Fragment Screening

Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid

Enhancing preclinical drug discovery with artificial intelligence

Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015

Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation

Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies

Pan-Cancer Landscape and Analysis of ERBB2 Mutations Identifies Poziotinib as a Clinically Active Inhibitor and Enhancer of T-DM1 Activity

3‑Hydroxyquinolin-2(1H)‑ones As Inhibitors of Influenza A Endonuclease

Poziotinib for EGFR exon 20-mutant NSCLC: Clinical efficacy, resistance mechanisms, and impact of insertion location on drug sensitivity

Structural propensities of kinase family proteins from a Potts model of residue co‐variation

Hybrid Structure-Based Virtual Screening Protocol for the Identification of Novel BACE1 Inhibitors

Crystal structures of an archaeal thymidylate kinase from Sulfolobus tokodaii provide insights into the role of a conserved active site Arginine residue

Molecular dynamics study of HIV-1 RT-DNA-nevirapine complexes explains NNRTI inhibition and resistance by connection mutations

Pan-Cancer Landscape and Analysis of ERBB2 Mutations Identifies Poziotinib as a Clinically Active Inhibitor and Enhancer of T-DM1 Activity

Phenyl substituted 3-hydroxypyridin-2(1H)-ones: Inhibitors of influenza A endonuclease

Modeling the closed and open state conformations of the GABA(A) ion channel--plausible structural insights for channel gating

Combinatorial Library Enumeration and Lead Hopping using Comparative Interaction Fingerprint Analysis and Classical 2D QSAR Methods for Seeking Novel GABAA α3 Modulators

Spices: Potential Therapeutics for Alzheimer’s Disease

Excitotoxicity in the Pathogenesis of Autism

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