Citation Impact
Citing Papers
Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges
2018
Improving AutoDock Vina Using Random Forest: The Growing Accuracy of Binding Affinity Prediction by the Effective Exploitation of Larger Data Sets
2015
Structure-Guided Directed Evolution of Highly Selective P450-Based Magnetic Resonance Imaging Sensors for Dopamine and Serotonin
2012 StandoutNobel
Molecular Dynamics Simulation for All
2018 Standout
Be on Target: Strategies of Targeting Alternative and Lectin Pathway Components in Complement-Mediated Diseases
2018
Complement associated microvascular injury and thrombosis in the pathogenesis of severe COVID-19 infection: A report of five cases
2020 Standout
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
2013 Standout
Aggregation-induced emission: phenomenon, mechanism and applications
2009 Standout
The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
2015 Standout
Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton’s Tyrosine Kinase (BTK) inhibitor scaffold
2014
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
Circulating sex hormones and breast cancer risk factors in postmenopausal women: reanalysis of 13 studies
2011 Standout
Unintended specificity of an engineered ligand-binding protein facilitated by unpredicted plasticity of the protein fold
2018 StandoutNobel
ID-Score: A New Empirical Scoring Function Based on a Comprehensive Set of Descriptors Related to Protein–Ligand Interactions
2013
Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design
2018 Standout
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
2021 Standout
Structure-Based Drug Design: Exploring the Proper Filling of Apolar Pockets at Enzyme Active Sites
2008
Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
2015
A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing
2011
Cucurbituril-Based Molecular Recognition
2015 Standout
The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates
2011 Standout
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
2015 Standout
Rationalizing Tight Ligand Binding through Cooperative Interaction Networks
2011
Water in Cavity−Ligand Recognition
2010
Chameleonic Binding of the Dimethyldiazaperopyrenium Dication by Cucurbit[8]uril
2013 StandoutNobel
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Correlating Solution Binding and ESI-MS Stabilities by Incorporating Solvation Effects in a Confined Cucurbit[8]uril System
2010
Benzimidazole Inhibitors Induce a DFG-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure−Activity Relationship
2011
Does a More Precise Chemical Description of Protein–Ligand Complexes Lead to More Accurate Prediction of Binding Affinity?
2014
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking
2021 StandoutNobel
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Finding the sweet spot: the role of nature and nurture in medicinal chemistry
2012
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
2017 Standout
Contribution of Explicit Solvent Effects to the Binding Affinity of Small‐Molecule Inhibitors in Blood Coagulation Factor Serine Proteases
2011
Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective
2018 Standout
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes
2011
The Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand Recognition
2013
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
2019
Applications of Palladium-Catalyzed C–N Cross-Coupling Reactions
2016 Standout
Changes in circulating steroids with aging in postmenopausal women.
1981
Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration
2016
Simulations of a Protein Crystal with a High Resolution X-ray Structure: Evaluation of Force Fields and Water Models
2010
Applications of Fluorine in Medicinal Chemistry
2015 Standout
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
2015 Standout
Correlating Structure and Energetics in Protein-Ligand Interactions: Paradigms and Paradoxes
2013
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
2012 Standout
A Medicinal Chemist’s Guide to Molecular Interactions
2010 Standout
Combined Covalent-Electrostatic Model of Hydrogen Bonding Improves Structure Prediction with Rosetta
2015 StandoutNobel
Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations
2019 StandoutNobel
Works of Bernhard Baum being referenced
KNOBLE: A Knowledge‐Based Approach for the Design and Synthesis of Readily Accessible Small‐Molecule Chemical Probes To Test Protein Binding
2007
Congeneric but Still Distinct: How Closely Related Trypsin Ligands Exhibit Different Thermodynamic and Structural Properties
2010
More than a Simple Lipophilic Contact: A Detailed Thermodynamic Analysis of Nonbasic Residues in the S1 Pocket of Thrombin
2009
Think Twice: Understanding the High Potency of Bis(phenyl)methane Inhibitors of Thrombin
2009
Non-additivity of Functional Group Contributions in Protein–Ligand Binding: A Comprehensive Study by Crystallography and Isothermal Titration Calorimetry
2010
Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling, and Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors
2010