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Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Chemical science (Cambridge), 2020, Vol.11 (4), p.1140-1152

2020

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Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

Scientific reports, 2018-03, Vol.8 (1), p.4883-10, Article 4883

2018

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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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A phenotypic high-content, high-throughput screen identifies inhibitors of NLRP3 inflammasome activation

Scientific reports, 2021-07, Vol.11 (1), p.15319-15319, Article 15319

2021

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Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software

Journal of computer-aided molecular design, 2021-01, Vol.35 (1), p.49-61

2021

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Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

Scientific reports, 2019-04, Vol.9 (1), p.6017-6017, Article 6017

2019

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PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models

Journal of cheminformatics, 2024-07, Vol.16 (1), p.77-15, Article 77

2024

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Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor

Proceedings of the National Academy of Sciences - PNAS, 2015-05, Vol.112 (19), p.E2543-E2552

2015

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Author Correction: A phenotypic high-content, high-throughput screen identifies inhibitors of NLRP3 inflammasome activation

Scientific reports, 2021-10, Vol.11 (1), p.20529-20529, Article 20529

2021

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The Impact of Data on Structure-Based Binding Affinity Predictions Using Deep Neural Networks

International journal of molecular sciences, 2023-11, Vol.24 (22), p.16120

2023

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Benchmark assessment of molecular geometries and energies from small molecule force fields [version 1; peer review: 2 approved]

F1000 research, 2020, Vol.9, p.1390

2020

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Benzazaborinines as Novel Bioisosteric Replacements of Naphthalene: Propranolol as an Example

Journal of medicinal chemistry, 2015-12, Vol.58 (23), p.9287-9295

2015

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Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor

Structure (London), 2017-07, Vol.25 (7), p.1153-1162.e4

2017

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Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

Molecules (Basel, Switzerland), 2019-03, Vol.24 (6), p.1098

2019

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The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Scientific reports, 2022-06, Vol.12 (1), p.10433-10433, Article 10433

2022

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Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules

Scientific data, 2024-07, Vol.11 (1), p.742-14, Article 742

2024

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mGlu2 Receptor Agonism, but Not Positive Allosteric Modulation, Elicits Rapid Tolerance towards Their Primary Efficacy on Sleep Measures in Rats

PloS one, 2015-12, Vol.10 (12), p.e0144017-e0144017

2015

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Structural basis for the oligomerization-facilitated NLRP3 activation

Nature communications, 2024-02, Vol.15 (1), p.1164-1164, Article 1164

2024

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Discovery of 3‑Cyclopropylmethyl-7-(4-phenylpiperidin-1-yl)-8-trifluoromethyl[1,2,4]triazolo[4,3‑a]pyridine (JNJ-42153605): A Positive Allosteric Modulator of the Metabotropic Glutamate 2 Receptor

Journal of medicinal chemistry, 2012-10, Vol.55 (20), p.8770-8789

2012

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A Versatile Approach to CF3-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors

Chemistry : a European journal, 2015-08, Vol.21 (33), p.11719-11726

2015

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Discovery of 1‑Butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-(1H)‑pyridone (JNJ-40411813): A Novel Positive Allosteric Modulator of the Metabotropic Glutamate 2 Receptor

Journal of medicinal chemistry, 2014-08, Vol.57 (15), p.6495-6512

2014

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The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer’s Disease Drug Memantine

Structure (London), 2014-10, Vol.22 (10), p.1399-1407

2014

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Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer

Heliyon, 2022-12, Vol.8 (12), p.e12392-e12392, Article e12392

2022

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Scaffold Hopping to Imidazo[1,2‑a]pyrazin-8-one Positive Allosteric Modulators of Metabotropic Glutamate 2 Receptor

ACS omega, 2021-09, Vol.6 (35), p.22997-23006

2021

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Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation

Recognizing Pitfalls in Virtual Screening: A Critical Review

A phenotypic high-content, high-throughput screen identifies inhibitors of NLRP3 inflammasome activation

Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software

Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models

Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor

Author Correction: A phenotypic high-content, high-throughput screen identifies inhibitors of NLRP3 inflammasome activation

The Impact of Data on Structure-Based Binding Affinity Predictions Using Deep Neural Networks

Benchmark assessment of molecular geometries and energies from small molecule force fields [version 1; peer review: 2 approved]

Benzazaborinines as Novel Bioisosteric Replacements of Naphthalene: Propranolol as an Example

Molecular Switches of Allosteric Modulation of the Metabotropic Glutamate 2 Receptor

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase

Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules

mGlu2 Receptor Agonism, but Not Positive Allosteric Modulation, Elicits Rapid Tolerance towards Their Primary Efficacy on Sleep Measures in Rats

Structural basis for the oligomerization-facilitated NLRP3 activation

Discovery of 3‑Cyclopropylmethyl-7-(4-phenylpiperidin-1-yl)-8-trifluoromethyl[1,2,4]triazolo[4,3‑a]pyridine (JNJ-42153605): A Positive Allosteric Modulator of the Metabotropic Glutamate 2 Receptor

Discovery of 8‑Trifluoromethyl-3-cyclopropylmethyl-7-[(4-(2,4-difluorophenyl)-1-piperazinyl)methyl]-1,2,4-triazolo[4,3‑a]pyridine (JNJ-46356479), a Selective and Orally Bioavailable mGlu2 Receptor Positive Allosteric Modulator (PAM)

A Versatile Approach to CF3-Containing 2-Pyrrolidones by Tandem Michael Addition-Cyclization: Exemplification in the Synthesis of Amidine Class BACE1 Inhibitors

Discovery of 1‑Butyl-3-chloro-4-(4-phenyl-1-piperidinyl)-(1H)‑pyridone (JNJ-40411813): A Novel Positive Allosteric Modulator of the Metabotropic Glutamate 2 Receptor

The Prokaryote Ligand-Gated Ion Channel ELIC Captured in a Pore Blocker-Bound Conformation by the Alzheimer’s Disease Drug Memantine

Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer

Scaffold Hopping to Imidazo[1,2‑a]pyrazin-8-one Positive Allosteric Modulators of Metabotropic Glutamate 2 Receptor

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