Citation Impact
Citing Papers
Improvement of comparative model accuracy by free-energy optimization along principal components of natural structural variation
2004 StandoutNobel
Experiments with Simulated Annealing
1985
An overview of full-waveform inversion in exploration geophysics
2009 Standout
PubChem3D: Conformer generation
2011
Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods
2010
Fragrance chemistry
1998
Using a Genetic Algorithm to Identify Common Structural Features in Sets of Ligands
1997
The importance of discerning shape in molecular pharmacology
2009
Open Babel: An open chemical toolbox
2011 Standout
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
2006
Novel technologies for virtual screening
2004
Evolutionary algorithms in computer-aided molecular design
1996
Integrating virtual screening in lead discovery
2004
Natural product agonists of peroxisome proliferator-activated receptor gamma (PPARγ): a review
2014 Standout
Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods
2010
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
2013 Standout
Molecule-pharmacophore superpositioning and pattern matching in computational drug design
2007
Designing antimicrobial peptides: form follows function
2011 Standout
Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
2012
Restoring Low Resolution Structure of Biological Macromolecules from Solution Scattering Using Simulated Annealing
1999 Standout
PubChem Substance and Compound databases
2015 Standout
Synthesis and QSAR study of novel cytotoxic spiro[3H-indole-3,2′(1′H)-pyrrolo[3,4-c]pyrrole]-2,3′,5′(1H,2′aH,4′H)-triones
2011
ScafBank: a public comprehensive Scaffold database to support molecular hopping
2009
New leads of metallo-β-lactamase inhibitors from structure-based pharmacophore design
2005
Pharmacophore modeling and applications in drug discovery: challenges and recent advances
2010
PubChem3D: conformer ensemble accuracy
2013
A semiempirical free energy force field with charge‐based desolvation
2007 Standout
Computer Aided Drug Design: Success and Limitations
2016
Human acidic mammalian chitinase as a novel target for anti-asthma drug design using in silico screening
2013 StandoutNobel
Discovery and resupply of pharmacologically active plant-derived natural products: A review
2015 Standout
PharmaGist: a webserver for ligand-based pharmacophore detection
2008
Survey of Clustering Algorithms
2005 Standout
Stochastic Optimization: a Review
2002
Further exploring r metrics for validation of QSPR models
2011 Standout
Automated Pharmacophore Identification for Large Chemical Data Sets
1999
Variable neighborhood search: Principles and applications
2001 Standout
Simulated Annealing
2012
Network information flow
2000 Standout
Dual Histamine H3R/Serotonin 5-HT4R Ligands with Antiamnesic Properties: Pharmacophore-Based Virtual Screening and Polypharmacology
2014
MoleculeNet: a benchmark for molecular machine learning
2017 Standout
Superposition of Three-Dimensional Chemical Structures Allowing for Conformational Flexibility by a Hybrid Method
1998
Metaheuristics: A bibliography
1996
Metaheuristics in combinatorial optimization
2003 Standout
Metaheuristics in Combinatorial Optimization
2005 Standout
Optimization by Simulated Annealing: An Experimental Evaluation; Part I, Graph Partitioning
1989 Standout
Discovery of Bioavailable 4,4-Disubstituted Piperidines as Potent Ligands of the Chemokine Receptor 5 and Inhibitors of the Human Immunodeficiency Virus-1
2008
The time complexity of maximum matching by simulated annealing
1988
Data clustering
1999 Standout
The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates
2011 Standout
Discussion on the paper by Spiegelhalter, Best, Carlin and van der Linde
2002 Standout
Using simulated annealing to design good codes
1987
Antifungal Agents. 11.N-Substituted Derivatives of 1-[(Aryl)(4-aryl-1H-pyrrol-3-yl)methyl]-1H-imidazole: Synthesis, Anti-CandidaActivity, and QSAR Studies
2005
The General Utility Lattice Program (GULP )
2003 Standout
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Docking and scoring in virtual screening for drug discovery: methods and applications
2004 Standout
Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching
2003
Quantum-information processing with circuit quantum electrodynamics
2007 StandoutNobel
Simulated annealing: Practice versus theory
1993
Recent directions in netlist partitioning: a survey
1995
Extended-Connectivity Fingerprints
2010 Standout
NH-1,2,3-Triazole Inhibitors of the VIM-2 Metallo-β-Lactamase
2010 StandoutNobel
A Defect-Tolerant Computer Architecture: Opportunities for Nanotechnology
1998 StandoutScience
A comprehensive review of firefly algorithms
2013 Standout
The Catalytic Asymmetric Intermolecular Prins Reaction
2021 StandoutNobel
Staff scheduling and rostering: A review of applications, methods and models
2003 Standout
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design
2003
Geophysical inversion with a neighbourhood algorithm—I. Searching a parameter space
1999 Standout
The Smelling Principle of Vetiver Oil, Unveiled by Chemical Synthesis
2020 StandoutNobel
Three Decades of β-Lactamase Inhibitors
2010 Standout
Random restarting versus simulated annealing
1994
Computationally designed peptide macrocycle inhibitors of New Delhi metallo-β-lactamase 1
2021 StandoutNobel
The density functional formalism, its applications and prospects
1989 Standout
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
2010
Geometric Deep Learning: Going beyond Euclidean data
2017 Standout
Integrating and accelerating tabu search, simulated annealing, and genetic algorithms
1993
One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space
2010
Variable neighborhood search
1997 Standout
Threshold accepting: A general purpose optimization algorithm appearing superior to simulated annealing
1990 Standout
Global Optimization Methods in Geophysical Inversion
2013
Combining Ethnopharmacology and Virtual Screening for Lead Structure Discovery: COX-Inhibitors as Application Example
2004
Pharmacophore-Based Similarity Scoring for DOCK
2014
Multilevel diversity coding with distortion
1995
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
2004
On Uncertainty, Ambiguity, and Complexity in Project Management
2002 Standout
Differential Evolution – A Simple and Efficient Heuristic for global Optimization over Continuous Spaces
1997 Standout
Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis
2009
Camphor-derived amber/woody odorants: 1,7,7-trimethyl-2′-iso-propylspiro[bicyclo[2.2.1]heptane-2,4′-(1,3-dioxanes)]
2001
Graph visualization and navigation in information visualization: A survey
2000 Standout
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
1998 Standout
Pyrrole: a resourceful small molecule in key medicinal hetero-aromatics
2015 Standout
Conformational Sampling of Bioactive Molecules: A Comparative Study
2007
Applied Hydroformylation
2012 Standout
Experiments in projection and clustering by simulated annealing
1989
The yield enhancement of field-programmable gate arrays
1994
ZINC 15 – Ligand Discovery for Everyone
2015 Standout
Putative Inhibitors of SARS-CoV-2 Main Protease from A Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study
2020 Standout
Works of Jonathan Greene being referenced
Simulated Annealing Without Rejected Moves
1986
Identification of Common Functional Configurations Among Molecules
1996
A Novel Shape-Feature Based Approach to Virtual Library Screening
2002
Chemical Function Queries for 3D Database Search
1994
An architecture for electrically configurable gate arrays
1989
Using Ensembles to Classify Compounds for Drug Discovery
2003
On secret sharing systems
1983