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The Top 23 Drug Design Open Source Projects

Open source projects categorized as Drug Design
Categories > Drug Design
Openchem ⭐ 450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
most recent commit 2 years ago
Datamol ⭐ 437
Molecular Processing Made Easy.
dependent packages 14total releases 82most recent commit 20 days agopypi datamol} Downloads
Papers For Molecular Design Using Dl ⭐ 367
List of molecular design using Generative AI and Deep Learning
most recent commit 5 months ago
Prolif ⭐ 286
Interaction Fingerprints for protein-ligand complexes and more
dependent packages 2total releases 20most recent commit 9 months agopypi prolif} Downloads
Diffsbdd ⭐ 227
A Euclidean diffusion model for structure-based drug design.
most recent commit 9 months ago
Difflinker ⭐ 215
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
most recent commit 5 months ago
Jupyter_dock ⭐ 215
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
most recent commit a year ago
Reinvent4 ⭐ 150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
most recent commit 5 months ago
Awesome Drug Pair Scoring ⭐ 85
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
most recent commit 2 years ago
Targetdiff ⭐ 85
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
most recent commit a year ago
Awesome Molecular Docking ⭐ 85
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
most recent commit a year ago
Ball ⭐ 61
The Biochemical Algorithms Library
most recent commit 2 years ago
Clinical Trial Outcome Prediction ⭐ 60
benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
most recent commit a year ago
Druggpt ⭐ 55
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
most recent commit 5 months ago
Awesome Denovo Papers ⭐ 53
Awesome De novo drugs design papers
most recent commit 7 months ago
Py4chemoinformatics ⭐ 53
Python for chemoinformatics
most recent commit 3 years ago
Reinforced Genetic Algorithm ⭐ 46
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
most recent commit a year ago
Posecheck ⭐ 40
Pose checks for 3D Structure-based Drug Design methods
most recent commit 5 months ago
Neural Plexer Pytorch ⭐ 37
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
most recent commit 7 months ago
Watvina ⭐ 36
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
most recent commit 6 months ago
Scopy ⭐ 32
An integrated negative design python library for desirable HTS/VS database design
total releases 8most recent commit a year ago
Protwis ⭐ 31
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
most recent commit 10 months ago
Cando ⭐ 29
Computational Analysis of Novel Drug Opportunities
most recent commit a year ago
The 2 Most Depended On Drug Design Open Source Projects
Datamol ⭐ 437
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 20 days agopypi datamol} Downloads
Prolif ⭐ 286
Interaction Fingerprints for protein-ligand complexes and more
dependent packages 2total releases 20latest release October 11, 2023most recent commit 9 months agopypi prolif} Downloads
The 6 Latest Releases In Drug Design Open Source Projects
Datamol ⭐ 437
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 20 days agopypi datamol} Downloads
Prolif ⭐ 286
Interaction Fingerprints for protein-ligand complexes and more
dependent packages 2total releases 20latest release October 11, 2023most recent commit 9 months agopypi prolif} Downloads
Scopy ⭐ 32
An integrated negative design python library for desirable HTS/VS database design
total releases 8latest release May 14, 2021most recent commit a year ago
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