Simon Spycher

Applying Adverse Outcome Pathways (AOPs) to support Integrated Approaches to Testing and Assessment (IATA)

Applications of Integrated Data Mining Methods to Exploring Natural Product Space for Acetylcholinesterase Inhibitors

The re-emergence of natural products for drug discovery in the genomics era

Bicarbonate-enhanced transformation of phenol upon irradiation of hematite, nitrate, and nitrite

Virtual screening for the discovery of bioactive natural products

Development of a bioanalytical test battery for water quality monitoring: Fingerprinting identified micropollutants and their contribution to effects in surface water

Open Babel: An open chemical toolbox

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Mild Cognitive Impairment

Alzheimer Disease: Quantitative Structural Neuroimaging for Detection and Prediction of Clinical and Structural Changes in Mild Cognitive Impairment

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

What made sesquiterpene lactones reach cancer clinical trials?

Use of self-organizing maps and molecular descriptors to predict the cytotoxic activity of sesquiterpene lactones

Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons

A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase

Discovery and resupply of pharmacologically active plant-derived natural products: A review

Exploring enantioselective molecular recognition mechanisms with chemoinformatic techniques

In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods

Impact of high-throughput screening in biomedical research

Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F:  Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery

Development of anin SilicoProfiler for Mitochondrial Toxicity

MoleculeNet: a benchmark for molecular machine learning

Measurement and Estimation of Electrophilic Reactivity for Predictive Toxicology

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Computer Simulation of Liquids

Exploring the Use of Molecular Docking to Identify Bioaccumulative Perfluorinated Alkyl Acids (PFAAs)

Azole-Based Energetic Salts

Drinking Water Disinfection Byproducts (DBPs) and Human Health Effects: Multidisciplinary Challenges and Opportunities

TMACC:  Interpretable Correlation Descriptors for Quantitative Structure−Activity Relationships

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

Synthesis of trinorbornane

Quantification of singlet oxygen and hydroxyl radicals upon UV irradiation of surface water

Per- and Polyfluoroalkyl Substance Toxicity and Human Health Review: Current State of Knowledge and Strategies for Informing Future Research

Molecular Docking: Shifting Paradigms in Drug Discovery

Environmental Implications of Hydroxyl Radicals (^•OH)

Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?

Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps

Molecular Similarity in Medicinal Chemistry

A review of novelty detection

Generation of Anti-trypanosomal Agents through Concise Synthesis and Structural Diversification of Sesquiterpene Analogues

Comparison of Different Classification Methods Applied to a Mode of Toxic Action Data Set

Prediction of Phospholipid–Water Partition Coefficients of Ionic Organic Chemicals Using the Mechanistic Model COSMOmic

Use of Structure Descriptors To Discriminate between Modes of Toxic Action of Phenols

Toward a Class-Independent Quantitative Structure−Activity Relationship Model for Uncouplers of Oxidative Phosphorylation

Neural networks as data mining tools in drug design

Developing Methods to Predict Chemical Fate and Effect Endpoints for Use Within REACH