STOPLIGHT

Drug-likeness Scoring Calculator

A webserver for generating a "goodness" score for early stage hits in drug discovery campaigns.

STopTox

Systemic and Topical chemical Toxicity

A machine learning app to predict the battery of acute toxicity tests classically known as the "6-pack".

PhaKinPro

Pharmacokinetic Property Calculator

A machine learning app to predict several human pharmacokinetic endpoints for small molecules.

LiabilityPredictor

A machine learning app to predict if a small molecule is at risk of interfering with or being a liability to an assay.

BANANA

BAsic NeurAl Network for binding Affinity

MPNN for predicting binding affinity of small molecules to protein pockets.

SALSA

Structurally Aware Latent Space Auto-encoder

A contrastive autoencoder for generating a latent space where chemicals of similar graph edit distance are near each other.

SMACC

Small Molecule Antiviral Compound Collection

A dataset of small molecules that have antiviral activity collected from ChEMBL.

MeDIC

Medicines, Diseases, Indications, and Contraindications

A database featuring highly curated lists of drugs, diseases, indications, contraindications, and additional metadata.

BigBind

A dataset built from CrossDocked and ChEMBL data.

ExEmPLAR

Extracting, Exploring, and Embedding Pathways Leading to Actionable Research

A user interface for exploring and analyzing biomedical knowledge graphs.

HEALER

Hit Expansion to Advanced Leads Using Enumerated Reactions

A computational chemistry platform designed to accelerate lead optimization by generating synthetically accessible chemical space.