Citation Impact
Citing Papers
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability
2016
Machine-learning approaches in drug discovery: methods and applications
2014
Interpreting linear support vector machine models with heat map molecule coloring
2011
COVID-19: A promising cure for the global panic
2020 Standout
Integrating Virtual Screening and Combinatorial Chemistry for Accelerated Drug Discovery
2011
Molecular fingerprint similarity search in virtual screening
2014
PubChem Substance and Compound databases
2015 Standout
Small-Molecule Library Screening by Docking with PyRx
2014 Standout
Artificial intelligence in drug development: present status and future prospects
2018 Standout
PubChem structure–activity relationship (SAR) clusters
2015
Applications of machine learning in drug discovery and development
2019 Standout
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
Graph Kernels for Molecular Similarity
2010
Artificial intelligence in drug discovery and development
2020 Standout
MoleculeNet: a benchmark for molecular machine learning
2017 Standout
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Explainable Artificial Intelligence (XAI): Concepts, taxonomies, opportunities and challenges toward responsible AI
2019 Standout
Large-scale comparison of machine learning methods for drug target prediction on ChEMBL
2018
Molecular Dynamics Fingerprints (MDFP): Machine Learning from MD Data To Predict Free-Energy Differences
2017
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Using Information from Historical High-Throughput Screens to Predict Active Compounds
2014
ProTox-II: a webserver for the prediction of toxicity of chemicals
2018 Standout
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Recognizing Pitfalls in Virtual Screening: A Critical Review
2012
Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective
2018 Standout
Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?
2012
DeepTox: Toxicity Prediction using Deep Learning
2016
VS-APPLE: A Virtual Screening Algorithm Using Promiscuous Protein–Ligand Complexes
2015
Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations
2019 StandoutNobel
Works of Nikolas Fechner being referenced
Estimation of the applicability domain of kernel-based machine learning models for virtual screening
2010
jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints
2011
Optimal assignment methods for ligand-based virtual screening
2009
Large-Scale Learning of Structure−Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics
2011
Atomic Local Neighborhood Flexibility Incorporation into a Structured Similarity Measure for QSAR
2009
A Free–Wilson‐like Approach to Analyze QSAR Models Based on Graph Decomposition Kernels
2010
Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing
2013