Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
☆69Dec 6, 2024Updated last year
Alternatives and similar repositories for SQUID
Users that are interested in SQUID are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆37Jun 30, 2024Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆337Jan 10, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆50Oct 21, 2022Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆505Jun 25, 2025Updated 10 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Mar 31, 2026Updated last month
- ☆46Jul 13, 2025Updated 9 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆54Nov 11, 2023Updated 2 years ago
- ☆17Sep 4, 2023Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆380Apr 17, 2024Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆73Apr 17, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆24Jul 5, 2023Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Sep 25, 2024Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Apr 10, 2026Updated 3 weeks ago
- ☆373May 24, 2025Updated 11 months ago
- Kinase-focused fragment library☆69Jan 28, 2026Updated 3 months ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- ☆42Jun 3, 2025Updated 11 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 5 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆65Sep 5, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆237Mar 10, 2023Updated 3 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- ☆14May 15, 2024Updated last year
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- Official repository for MolCRAFT series☆153Oct 27, 2025Updated 6 months ago
- ☆54Jan 17, 2026Updated 3 months ago
- ☆42Mar 26, 2025Updated last year
- ☆37Feb 14, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆497Apr 27, 2026Updated last week
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆68Feb 21, 2024Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- ☆18Aug 5, 2023Updated 2 years ago