awesome-drug-discovery

Web resources for 3D QSAR modeling.

A web-based tool for predicting ADMET properties based on Chemprop-RDKit models trained on datasets from the TDC.

ML-based ADMET prediction.

PK, toxicity and drug-likeness.

Comprehensive ADMET.

Commercial software for molecular descriptors and fingerprints.

Interactive notebooks showcasing AI/DL use cases in life sciences.

Online course on big data applications in chemistry.

Cheminformatics meets deep learning and molecular modeling.

Intercollegiate course on cheminformatics theory and coding.

Jupyter-based chemistry workflows and tutorials.

Foundational introduction to chemoinformatics and computational drug design.

PROTACs, molecular glues, and ML for chemistry and life sciences. (Chalmers University, Sweden)

High-performance computing for computational chemistry and cheminformatics. (University of Connecticut, USA)

Computational structural biology, HADDOCK, and integrative modeling. (Utrecht University, Netherlands)

GPCR modeling, receptor-ligand interactions, MD, docking, and AI for drug discovery. (Uppsala University, Sweden)

Develops and applies AI methods to design safe, effective pharmaceuticals and agrochemicals. (University of Vienna, Austria)

Molecular modeling of soft matter and biomolecular simulations. (University of Edinburgh, UK)

Curated DEL datasets for AI‑driven drug discovery, enabling benchmarking and model development.

40M+ compounds for HTS, building blocks, and a wide selection of fragments and natural products.

27k+ African medicinal plant compounds.

Artemisia genus compounds.

A database for benzylisoquinoline alkaloids.

Binding affinities for biomolecules.

Monte Carlo tree search-based retrosynthesis using trained neural networks.

Synthesis route prediction with ML, developed by MIT.

Automated reaction prediction using transformer models.

Search engine for synthetically accessible molecules and building blocks.

AI-enabled molecular editor and synthesis planning platform with an encrypted structure environment.

Predicted structures from AlphaFold.

Pocket geometry and volume analysis.

Tunnel and channel detection.

Pocket detection and druggability.

Predicts mutation-induced stability changes.

Spatial mapping of all human proteins across tissues and cells.

Suite for biomolecular simulations and free energy calculations.

Automated topology builder and repository for classical force field parameters.

Web server for rapid simulation of protein and peptide structural flexibility using coarse-grained models.

CHARMM force field parametrization of drug-like molecules.

Web-based interface for building complex biomolecular systems and generating MD input files.

Tool for visualizing and analyzing MD simulation trajectories and structural data.

Web application for processing dose-response data and generating IC50/EC50 curve fits.

Source repository for IC50/EC50 calculation from biochemical assays.

Biomolecular structure prediction and modeling tools.

Modular Python framework for automated computational protein and ligand engineering workflows on SLURM clusters.

CADD resources repository.

AI-driven interactive tool for analyzing chemical spaces and optimizing hit compounds.