☆65Oct 11, 2022Updated 3 years ago
Alternatives and similar repositories for PROTAC-RL
Users that are interested in PROTAC-RL are comparing it to the libraries listed below
Sorting:
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- ☆58Mar 14, 2023Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆29May 4, 2022Updated 3 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- Interpretable PROTAC degradation prediction with structure-informed deep ternary attention framework☆12Oct 6, 2025Updated 5 months ago
- ☆18Jul 14, 2024Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆10Nov 23, 2018Updated 7 years ago
- A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data☆17Aug 8, 2023Updated 2 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Nov 2, 2025Updated 4 months ago
- ☆174Apr 22, 2022Updated 3 years ago
- ☆370May 24, 2025Updated 9 months ago
- ☆34Feb 28, 2022Updated 4 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 5 years ago
- De Novo Drug Design with RNNs and Transformers☆172Feb 19, 2026Updated 2 weeks ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆78May 11, 2023Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- ☆42Apr 21, 2022Updated 3 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Jan 27, 2026Updated last month
- ☆39Jun 24, 2024Updated last year
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- 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
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆11Dec 1, 2025Updated 3 months ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Feb 4, 2019Updated 7 years ago
- ☆19Jul 14, 2022Updated 3 years ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 4 years ago
- GCN implementation for RNA-small molecule binding prediction. (https://academic.oup.com/nar/article/48/14/7690/5870337)☆16Nov 28, 2023Updated 2 years ago
- binding free energy estimator 2☆137Jan 21, 2026Updated last month
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago