Bibyutatsu / GENTRLLinks
Generative Tensorial Reinforcement Learning (GENTRL) model
☆12Updated 5 years ago
Alternatives and similar repositories for GENTRL
Users that are interested in GENTRL are comparing it to the libraries listed below
Sorting:
- ☆19Updated 10 months ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆13Updated 2 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆11Updated last year
- ☆27Updated 2 years ago
- Tools for molecular Docking☆23Updated 2 weeks ago
- ☆26Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 10 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- Code for peptide ligand design with machine learning models.☆26Updated 8 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- ☆37Updated 2 years ago
- Supporting Information of Publications☆14Updated 6 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆20Updated last year
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆15Updated last year
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated 2 weeks ago
- Code for "De novo molecular design with chemical language models"☆17Updated 3 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆38Updated 3 weeks ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 2 months ago
- ☆16Updated 3 years ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year