☆21Jan 6, 2026Updated last month
Alternatives and similar repositories for BioChemInsight
Users that are interested in BioChemInsight are comparing it to the libraries listed below
Sorting:
- Medea: An omics AI agent for therapeutic discovery☆46Jan 21, 2026Updated last month
- ☆12Oct 9, 2024Updated last year
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Nov 17, 2023Updated 2 years ago
- A Multi-modal System for Automated Mining of Protein-Ligand Bioactivity Data from Literature☆71Jan 9, 2026Updated last month
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆38Oct 1, 2024Updated last year
- ☆19Jan 18, 2026Updated last month
- ☆20Jul 3, 2024Updated last year
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Jan 29, 2026Updated last month
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated 9 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Mar 27, 2025Updated 11 months ago
- [COLM'24] We propose Protein Chain of Thought (ProCoT), which replicates the biological mechanism of signaling pathways as language promp…☆72Nov 23, 2025Updated 3 months ago
- Ramirez Lab WIKI, where you could find Tutorials, Script Library, Gallery, FAQ, and a little bit more☆13Sep 11, 2024Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆88Jul 15, 2025Updated 7 months ago
- Fully automated high-throughput MD pipeline☆89Feb 13, 2026Updated 2 weeks ago
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- Adaptive string method implementation in AmberTools23 and Amber22☆14Jan 7, 2025Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Jul 16, 2024Updated last year
- Learning materials for the 3000788 Introduction to Computational Molecular Biology course☆23Nov 19, 2025Updated 3 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- Protein-ligand structure prediction☆238Jul 31, 2025Updated 7 months ago
- Accurate ADMET Prediction with XGBoost☆40Mar 25, 2023Updated 2 years ago
- Download pdb/protein structures using Uniprot id; This script will download related PDB files, extract chains(Optional), remove duplicate…☆46Jul 24, 2024Updated last year
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- ☆10Jun 24, 2023Updated 2 years ago
- The files used for the introductory python for chemistry worshop☆10Sep 23, 2023Updated 2 years ago
- ☆54Dec 10, 2025Updated 2 months ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆10Oct 2, 2025Updated 4 months ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- ☆37Mar 31, 2023Updated 2 years ago
- sailVina用于Linux的反向对接脚本☆10Feb 14, 2021Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated 3 weeks ago
- ☆10Nov 21, 2020Updated 5 years ago
- A collection of frequency scale factors from various sources.☆15Mar 15, 2023Updated 2 years ago
- ☆20Aug 5, 2025Updated 6 months ago
- ☆11Oct 1, 2025Updated 5 months ago
- Fully connected neural nets for supervised learning DQMC data☆12Jul 13, 2016Updated 9 years ago
- Python code to automatically interact with PDBePISA web server☆10Jun 27, 2022Updated 3 years ago