luost26 / 3D-Generative-SBDDLinks
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
☆191Updated 2 years ago
Alternatives and similar repositories for 3D-Generative-SBDD
Users that are interested in 3D-Generative-SBDD are comparing it to the libraries listed below
Sorting:
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆311Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆268Updated last year
- Trained caffe models☆91Updated last year
- Papers about Structure-based Drug Design (SBDD)☆114Updated 6 months ago
- ☆126Updated 2 years ago
- ☆152Updated last year
- ☆165Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Open source code for TankBind. Galixir Tenchnologies☆158Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month
- GEOM: Energy-annotated molecular conformations☆227Updated 3 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆179Updated 3 years ago
- ☆129Updated 2 years ago
- ☆113Updated 10 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆163Updated last year
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆87Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆229Updated 2 weeks ago
- MCMG_V1☆75Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆141Updated 6 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆335Updated last year
- ☆106Updated 2 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆90Updated last year
- ☆202Updated 9 months ago
- ☆212Updated 2 years ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆282Updated 2 years ago
- ☆131Updated 7 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year