Citation Impact
Citing Papers
Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu 5 ) X-ray Structures
2018
Computational design of soluble and functional membrane protein analogues
2024 StandoutNatureNobel
VaxiJen: a server for prediction of protective antigens, tumour antigens and subunit vaccines
2007 Standout
Docking compared to 3D-pharmacophores: the scoring function challenge
2010
Scoring functions for protein–protein interactions
2013 StandoutNobel
Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview
2018
Structure–Property Relationships of Trimetazidine Derivatives and Model Compounds as Potential Antioxidants
1998
A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity
2014 StandoutNobel
Oxidative stress, aging, and diseases
2018 Standout
Nano-based smart pesticide formulations: Emerging opportunities for agriculture
2018 Standout
Identification of natural inhibitors of Entamoeba histolytica cysteine synthase from microbial secondary metabolites
2015 StandoutNobel
Modeling electrostatic effects in proteins
2006 StandoutNobel
PRODRG: a tool for high-throughput crystallography of protein–ligand complexes
2004 Standout
Classification of G‐protein coupled receptors by alignment‐independent extraction of principal chemical properties of primary amino acid sequences
2002
Open Babel: An open chemical toolbox
2011 Standout
Lead- and drug-like compounds: the rule-of-five revolution
2004 Standout
Biomacromolecular quantitative structure–activity relationship (BioQSAR): a proof-of-concept study on the modeling, prediction and interpretation of protein–protein binding affinity
2013
Transition-metal mediated carbon–sulfur bond activation and transformations
2012 Standout
VolSurf: a new tool for the pharmacokinetic optimization of lead compounds
2000
Integrating virtual screening in lead discovery
2004
Network pharmacology: the next paradigm in drug discovery
2008 Standout
On the Generation of Catalytic Antibodies by Transition State Analogues
2003 StandoutNobel
Application and Limitations of X‐ray Crystallographic Data in Structure‐Based Ligand and Drug Design
2003
Clinical and research markers of oxidative stress in chronic kidney disease
2013
Competitive CYP2C9 Inhibitors: Enzyme Inhibition Studies, Protein Homology Modeling, and Three-Dimensional Quantitative Structure-Activity Relationship Analysis
2001
Computational Methods in Drug Discovery
2014
MIPSIM: similarity analysis of molecular interaction potentials
2000
ZINCPharmer: pharmacophore search of the ZINC database
2012
Selection of protein conformations for structure-based polypharmacology studies
2018
A structure-based computational workflow to predict liability and binding modes of small molecules to hERG
2020 StandoutNobel
How Optimal Are the Binding Energetics of Barnase and Barstar?
2004
Isozyme-Specific Ligands for O-acetylserine sulfhydrylase, a Novel Antibiotic Target
2013
Prediction of animal clearance using naïve Bayesian classification and extended connectivity fingerprints
2009
Natural products to drugs: natural product-derived compounds in clinical trials
2008 Standout
Using Raman spectroscopy to characterize biological materials
2016 Standout
Antioxidant and radical scavenging properties of curcumin
2008 Standout
Supervised pattern recognition in food analysis
2007
PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
2010 Standout
One‐Pot Synthesis of Unsymmetrical Diaryl Thioethers by Palladium‐Catalyzed Coupling of Two Aryl Bromides and a Thiol Surrogate
2010
Design, synthesis and biological evaluation of heteroaryl diketohexenoic and diketobutanoic acids as HIV-1 integrase inhibitors endowed with antiretroviral activity
2005
Mechanism of unusual formation of 3-(5-phenyl-3H-[1,2,4]dithiazol-3-yl)chromen-4-ones and 4-oxo-4H-chromene-3-carbothioic acid N-phenylamides and their antimicrobial evaluation
2009
Molecular dynamics-driven drug discovery: leaping forward with confidence
2016
A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods
2003
Metabolism study and biological evaluation of bosentan derivatives
2016
Elimination of Uninformative Variables for Multivariate Calibration
1996
In silico methods to address polypharmacology: current status, applications and future perspectives
2015
Rapid and noninvasive diagnosis of the presence and severity of coronary heart disease using 1H-NMR-based metabonomics
2002 Standout
Applications of machine learning in drug discovery and development
2019 Standout
Beware of q2!
2002 Standout
A semiempirical free energy force field with charge‐based desolvation
2007 Standout
CURCUMIN: THE INDIAN SOLID GOLD
2007 Standout
Cytochrome P450 enzymes in drug metabolism: Regulation of gene expression, enzyme activities, and impact of genetic variation
2013 Standout
Discovery and resupply of pharmacologically active plant-derived natural products: A review
2015 Standout
Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields
2010
Design, synthesis, and evaluation of novel 6-chloro-/fluorochromone derivatives as potential topoisomerase inhibitor anticancer agents
2005
Fingerprinting food: current technologies for the detection of food adulteration and contamination
2012 Standout
Orthogonal signal correction of near-infrared spectra
1998
Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery
2010
Cu and Cu-Based Nanoparticles: Synthesis and Applications in Catalysis
2016 Standout
Integrating Structure-Based and Ligand-Based Approaches for Computational Drug Design
2011
Principles of Proper Validation: use and abuse of re‐sampling for validation
2010
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design
2018 Standout
Cross-validation as the objective function for variable-selection techniques
2003
Recent applications of deep learning and machine intelligence on in silico drug discovery: methods, tools and databases
2018
TMACC: Interpretable Correlation Descriptors for Quantitative Structure−Activity Relationships
2007
Nitrile-Containing Pharmaceuticals: Efficacious Roles of the Nitrile Pharmacophore
2010 Standout
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
2012 Standout
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Chromone: A Valid Scaffold in Medicinal Chemistry
2014 Standout
ZINC: A Free Tool to Discover Chemistry for Biology
2012 Standout
QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability
2012
Formation of Carbon–Sulfur and Carbon–Selenium Bonds by Palladium-Catalyzed Decarboxylative Cross-Couplings of Hindered 2,6-Dialkoxybenzoic Acids
2011
Extended-Connectivity Fingerprints
2010 Standout
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
2019 Standout
New and Original pKa Prediction Method Using Grid Molecular Interaction Fields
2007
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Transition-Metal-Catalyzed C−S, C−Se, and C−Te Bond Formation via Cross-Coupling and Atom-Economic Addition Reactions
2011 Standout
Machinery health prognostics: A systematic review from data acquisition to RUL prediction
2017 Standout
Molecular fields in quantitative structure–permeation relationships: the VolSurf approach
2000
Visualization of GC/TOF-MS-Based Metabolomics Data for Identification of Biochemically Interesting Compounds Using OPLS Class Models
2007 Standout
Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
2008
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
2008 StandoutNobel
Prediction of heating values of biomass fuel from elemental composition
2005 Standout
A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields
2011
Assessing Atropisomer Axial Chirality in Drug Discovery and Development
2011 Standout
Pharmer: Efficient and Exact Pharmacophore Search
2011
Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints
2017
Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
2003
Computational polypharmacology: a new paradigm for drug discovery
2017
Addressing Selective Polypharmacology of Antipsychotic Drugs Targeting the Bioaminergic Receptors through Receptor Dynamic Conformational Ensembles
2013
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on thek-Nearest-Neighbor Principle
1999
A survey on feature selection methods
2013 Standout
Discrimination of the variety and region of origin of extra virgin olive oils using 13C NMR and multivariate calibration with variable reduction
1997
Orthogonal projections to latent structures (O‐PLS)
2002 Standout
One‐Pot Synthesis of Polyfunctionalized 4H‐Chromenes and Dihydrocoumarins Based on Copper(II) Bromide‐Catalyzed CC Coupling of Benzylic Alcohols with Ketene Dithioacetals
2010
Photopharmacology: Beyond Proof of Principle
2014 StandoutNobel
A Medicinal Chemist’s Guide to Molecular Interactions
2010 Standout
ZINC 15 – Ligand Discovery for Everyone
2015 Standout
CLINICAL AND TOXICOLOGICAL RELEVANCE OF CYP2C9: Drug-Drug Interactions and Pharmacogenetics
2005
Implementing the Fisher's Discriminant Ratio in a k-Means Clustering Algorithm for Feature Selection and Data Set Trimming
2003
Works of Massimo Baroni being referenced
Novel TOPP descriptors in 3D-QSAR analysis of apoptosis inducing 4-aryl-4H-chromenes: Comparison versus other 2D- and 3D-descriptors
2007
Principal component analysis of some oxidative stress parameters and their relationships in hemodialytic and transplanted patients
2005
FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set
2010
Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems
1993
Chemometric Studies on the Bactericidal Activity of Quinolones via an Extended VolSurf Approach
2004
Conformer- and Alignment-Independent Model for Predicting Structurally Diverse Competitive CYP2C9 Inhibitors
2004
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins
2015
GRID-Based Three-Dimensional Pharmacophores I: FLAPpharm, a Novel Approach for Pharmacophore Elucidation
2012
Predictive ability of regression models. Part II: Selection of the best predictive PLS model
1992
D‐Optimal Designs in QSAR
1993
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application
2007
GRID-Based Three-Dimensional Pharmacophores II: PharmBench, a Benchmark Data Set for Evaluating Pharmacophore Elucidation Methods
2012
Exposition and reactivity optimization to predict sites of metabolism in chemicals
2012
BioGPS: Navigating biological space to predict polypharmacology, off-targeting, and selectivity
2015
Flavin Monooxygenase Metabolism: Why Medicinal Chemists Should Matter
2014
Virtual Screening for Novel Openers of Pancreatic KATP Channels
2007
High-Throughput Virtual Screening of Proteins Using GRID Molecular Interaction Fields
2009
Predictive ability of regression models. Part I: Standard deviation of prediction errors (SDEP)
1992
Comparison of Ligand-Based and Structure-Based 3D-QSAR Approaches: A Case Study on (Aryl-)Bridged 2-Aminobenzonitriles Inhibiting HIV-1 Reverse Transcriptase
2005