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In silico Drug Repurposing for COVID‐19: Targeting SARS‐CoV‐2 Proteins through Docking and Consensus Ranking

Molecular informatics, 2021-01, Vol.40 (1), p.e2000115-n/a

2021

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Machine Learning Toxicity Prediction: Latest Advances by Toxicity End Point

ACS omega, 2022-12, Vol.7 (51), p.47536-47546

2022

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How good are AlphaFold models for docking-based virtual screening?

iScience, 2023-01, Vol.26 (1), p.105920-105920, Article 105920

2023

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High-Throughput Docking Using Quantum Mechanical Scoring

Frontiers in chemistry, 2020-04, Vol.8, p.246-246

2020

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Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases

Journal of molecular biology, 2004-03, Vol.337 (1), p.209-225

2004

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Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization

Frontiers in chemistry, 2018-05, Vol.6, p.188

2018

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The ULK1-FBXW5-SEC23B nexus controls autophagy

eLife, 2018-12, Vol.7

2018

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Homology models in docking and high-throughput docking

Current topics in medicinal chemistry, 2011-06, Vol.11 (12), p.1528

Cavasotto, Claudio N

2011

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Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

Methods in molecular biology (Clifton, N.J.), 2020-01, Vol.2114, p.257

Cavasotto, Claudio N

2020

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Glucocorticoid Receptor Phosphorylation Differentially Affects Target Gene Expression

Molecular endocrinology (Baltimore, Md.), 2008-08, Vol.22 (8), p.1754-1766

2008

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Evaluation of Silicone Fluids and Resins as CO2 Thickeners for Enhanced Oil Recovery Using a Computational and Experimental Approach

ACS omega, 2021-09, Vol.6 (38), p.24803-24813

2021

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Isoform selectivity of adenylyl cyclase inhibitors: characterization of known and novel compounds

The Journal of pharmacology and experimental therapeutics, 2013-11, Vol.347 (2), p.265

2013

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Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description

Archives of biochemistry and biophysics, 2015-10, Vol.583, p.105-119

2015

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A Machine Learning Model to Predict Drug Transfer Across the Human Placenta Barrier

Frontiers in chemistry, 2021-07, Vol.9, p.714678-714678

2021

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Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

Journal of computational chemistry, 2011-07, Vol.32 (10), p.2254-2263

2011

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Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

PloS one, 2017-12, Vol.12 (12), p.e0189454-e0189454

2017

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Functional and druggability analysis of the SARS-CoV-2 proteome

European journal of pharmacology, 2021-01, Vol.890, p.173705-173705, Article 173705

2021

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Exponential consensus ranking improves the outcome in docking and receptor ensemble docking

Scientific reports, 2019-03, Vol.9 (1), p.5142-5142, Article 5142

2019

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Artificial intelligence in the early stages of drug discovery

Archives of biochemistry and biophysics, 2021-02, Vol.698, p.108730-108730, Article 108730

2021

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Homology modeling in drug discovery: current trends and applications

Drug discovery today, 2009-07, Vol.14 (13), p.676-683

2009

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The Impact of Supervised Learning Methods in Ultralarge High-Throughput Docking

Journal of chemical information and modeling, 2023-04, Vol.63 (8), p.2267-2280

2023

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Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models

Chemical communications (Cambridge, England), 2015-09, Vol.51 (71), p.13576-13594

2015

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Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening

Journal of medicinal chemistry, 2008-02, Vol.51 (3), p.581-588

2008

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In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications

1, 2015

Volltextzugriff (PDF)

2,3‐Dihydro‐1‐Benzofuran Derivatives as a Series of Potent Selective Cannabinoid Receptor 2 Agonists: Design, Synthesis, and Binding Mode Prediction through Ligand‐Steered Modeling

ChemMedChem, 2009-10, Vol.4 (10), p.1615-1629

2009

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In silico Drug Repurposing for COVID‐19: Targeting SARS‐CoV‐2 Proteins through Docking and Consensus Ranking

Machine Learning Toxicity Prediction: Latest Advances by Toxicity End Point

How good are AlphaFold models for docking-based virtual screening?

High-Throughput Docking Using Quantum Mechanical Scoring

Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases

Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization

The ULK1-FBXW5-SEC23B nexus controls autophagy

Homology models in docking and high-throughput docking

Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

Glucocorticoid Receptor Phosphorylation Differentially Affects Target Gene Expression

Evaluation of Silicone Fluids and Resins as CO2 Thickeners for Enhanced Oil Recovery Using a Computational and Experimental Approach

Isoform selectivity of adenylyl cyclase inhibitors: characterization of known and novel compounds

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description

A Machine Learning Model to Predict Drug Transfer Across the Human Placenta Barrier

Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

Functional and druggability analysis of the SARS-CoV-2 proteome

Exponential consensus ranking improves the outcome in docking and receptor ensemble docking

Artificial intelligence in the early stages of drug discovery

Homology modeling in drug discovery: current trends and applications

The Impact of Supervised Learning Methods in Ultralarge High-Throughput Docking

Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models

Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening

In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications

2,3‐Dihydro‐1‐Benzofuran Derivatives as a Series of Potent Selective Cannabinoid Receptor 2 Agonists: Design, Synthesis, and Binding Mode Prediction through Ligand‐Steered Modeling

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