Publications

Prioritizing Virtual Screening with Interpretable Interaction Fingerprints

Prioritizing Virtual Screening with Interpretable Interaction Fingerprints

J Chem Inf Model. . .

doi  

In silico discovery of repetitive elements as key sequence determinants of 3D genome folding

In silico discovery of repetitive elements as key sequence determinants of 3D genome folding

bioRxiv. . .

Simultaneous analysis of neuroactive compounds in zebrafish

Simultaneous analysis of neuroactive compounds in zebrafish

bioRxiv. . .

Trans-channel fluorescence learning improves high-content screening for Alzheimer's disease therapeutics

Trans-channel fluorescence learning improves high-content screening for Alzheimer's disease therapeutics

Nat Mach Intell. . .

doi  

Deep learning from multiple experts improves identification of amyloid neuropathologies

Deep learning from multiple experts improves identification of amyloid neuropathologies

Acta Neuropathol Commun. . .

doi  

Stress testing reveals gaps in clinic readiness of image-based diagnostic artificial intelligence models

Stress testing reveals gaps in clinic readiness of image-based diagnostic artificial intelligence models

NPJ Digit Med. . .

doi  

Adding Stochastic Negative Examples into Machine Learning Improves Molecular Bioactivity Prediction

Adding Stochastic Negative Examples into Machine Learning Improves Molecular Bioactivity Prediction

J Chem Inf Model. . .

doi  

Predicting Cellular Drug Sensitivity using Conditional Modulation of Gene Expression

Predicting Cellular Drug Sensitivity using Conditional Modulation of Gene Expression

bioRxiv - NeurIPS LMRL. . .

Learning Molecular Representations for Medicinal Chemistry

Learning Molecular Representations for Medicinal Chemistry

J Med Chem. . .

doi  

Artificial Intelligence in Dermatology: A Primer

Artificial Intelligence in Dermatology: A Primer

J Invest Dermatol. . .

doi  

Robust Semantic Interpretability: Revisiting Concept Activation Vectors

Robust Semantic Interpretability: Revisiting Concept Activation Vectors

arXiv - ICML - WHI. . .

Validation of machine learning models to detect amyloid pathologies across institutions

Validation of machine learning models to detect amyloid pathologies across institutions

Acta Neuropathol Commun. . .

doi  

Global Saliency: Aggregating Saliency Maps to Assess Dataset Artefact Bias

Global Saliency: Aggregating Saliency Maps to Assess Dataset Artefact Bias

arXiv - NeurIPS ML4H. . .

Zebrafish behavioural profiling identifies GABA and serotonin receptor ligands related to sedation and paradoxical excitation

Zebrafish behavioural profiling identifies GABA and serotonin receptor ligands related to sedation and paradoxical excitation

Nat Commun. . .

doi  

Interpretable classification of Alzheimer's disease pathologies with a convolutional neural network pipeline

Interpretable classification of Alzheimer's disease pathologies with a convolutional neural network pipeline

Nat Commun. . .

doi  

Comment on "Predicting reaction performance in C-N cross-coupling using machine learning"

Comment on "Predicting reaction performance in C-N cross-coupling using machine learning"

Science. . .

doi  

Adversarial Controls for Scientific Machine Learning

Adversarial Controls for Scientific Machine Learning

ACS Chem Biol. . .

doi  

The Psychiatric Cell Map Initiative: A Convergent Systems Biological Approach to Illuminating Key Molecular Pathways in Neuropsychiatric Disorders

The Psychiatric Cell Map Initiative: A Convergent Systems Biological Approach to Illuminating Key Molecular Pathways in Neuropsychiatric Disorders

Cell. . .

doi  

Predicted Biological Activity of Purchasable Chemical Space

Predicted Biological Activity of Purchasable Chemical Space

J Chem Inf Model. . .

doi  

Evolutionarily Conserved Roles for Blood-Brain Barrier Xenobiotic Transporters in Endogenous Steroid Partitioning and Behavior

Evolutionarily Conserved Roles for Blood-Brain Barrier Xenobiotic Transporters in Endogenous Steroid Partitioning and Behavior

Cell Rep. . .

doi  

A Simple Representation of Three-Dimensional Molecular Structure

A Simple Representation of Three-Dimensional Molecular Structure

J Med Chem. . .

doi  

Zebrafish behavioral profiling identifies multitarget antipsychotic-like compounds

Zebrafish behavioral profiling identifies multitarget antipsychotic-like compounds

Nat Chem Biol. . .

doi  

Leveraging Large-scale Behavioral Profiling in Zebrafish to Explore Neuroactive Polypharmacology

Leveraging Large-scale Behavioral Profiling in Zebrafish to Explore Neuroactive Polypharmacology

ACS Chem Biol. . .

doi  

Polygenic overlap between schizophrenia risk and antipsychotic response: a genomic medicine approach

Polygenic overlap between schizophrenia risk and antipsychotic response: a genomic medicine approach

Lancet Psychiatry. . .

doi  

Prediction and validation of enzyme and transporter off-targets for metformin

Prediction and validation of enzyme and transporter off-targets for metformin

J Pharmacokinet Pharmacodyn. . .

doi  

Systems pharmacology augments drug safety surveillance

Systems pharmacology augments drug safety surveillance

Clin Pharmacol Ther. . .

doi  

In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding

In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding

PLoS Biol. . .

doi  

Large-scale prediction and testing of drug activity on side-effect targets

Large-scale prediction and testing of drug activity on side-effect targets

Nature. . .

doi  

Chemical informatics and target identification in a zebrafish phenotypic screen

Chemical informatics and target identification in a zebrafish phenotypic screen

Nat Chem Biol. . .

doi  

The presynaptic component of the serotonergic system is required for clozapine's efficacy

The presynaptic component of the serotonergic system is required for clozapine's efficacy

Neuropsychopharmacology. . .

doi  

The chemical basis of pharmacology

The chemical basis of pharmacology

Biochemistry. . .

doi  

Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors

Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors

J Med Chem. . .

doi  

Prediction and evaluation of protein farnesyltransferase inhibition by commercial drugs

Prediction and evaluation of protein farnesyltransferase inhibition by commercial drugs

J Med Chem. . .

doi  

A pilot study of the pharmacodynamic impact of SSRI drug selection and beta-1 receptor genotype (ADRB1) on cardiac vital signs in depressed patients: a novel pharmacogenetic approach

A pilot study of the pharmacodynamic impact of SSRI drug selection and beta-1 receptor genotype (ADRB1) on cardiac vital signs in depressed patients: a novel pharmacogenetic approach

Psychopharmacol Bull. . .

doi  

Predicting new molecular targets for known drugs

Predicting new molecular targets for known drugs

Nature. . .

doi  

A mapping of drug space from the viewpoint of small molecule metabolism

A mapping of drug space from the viewpoint of small molecule metabolism

PLoS Comput Biol. . .

doi  

Quantifying biogenic bias in screening libraries

Quantifying biogenic bias in screening libraries

Nat Chem Biol. . .

doi  

Off-target networks derived from ligand set similarity

Off-target networks derived from ligand set similarity

Methods Mol Biol. . .

doi  

Quantifying the relationships among drug classes

Quantifying the relationships among drug classes

J Chem Inf Model. . .

doi  

Relating protein pharmacology by ligand chemistry

Relating protein pharmacology by ligand chemistry

Nat Biotechnol. . .

doi