☆25Mar 11, 2022Updated 3 years ago
Alternatives and similar repositories for 3D_Scaffold
Users that are interested in 3D_Scaffold are comparing it to the libraries listed below
Sorting:
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- ☆57Mar 14, 2024Updated last year
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Sep 2, 2025Updated 5 months ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆24Feb 9, 2022Updated 4 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- ☆14Apr 16, 2024Updated last year
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- ☆54Jan 17, 2026Updated last month
- ☆24Jun 23, 2021Updated 4 years ago
- LLM Agent that leverages cheminformatics tools to provide informed responses.☆48Jul 7, 2025Updated 7 months ago
- ☆12Dec 10, 2020Updated 5 years ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆14Nov 27, 2023Updated 2 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 2 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- ☆21Oct 2, 2024Updated last year
- ☆28Mar 16, 2023Updated 2 years ago
- ☆17Jan 10, 2024Updated 2 years ago
- A peptide string building for expanding chemical dataset combinations.☆12Dec 8, 2024Updated last year
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆10Apr 20, 2022Updated 3 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- ☆39Jun 10, 2023Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 9 months ago
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago