souyakuchan / LLM_DD_ChallengeView external linksLinks
Dashboard for LLM Drug Discovery Challenge.
☆14Sep 6, 2023Updated 2 years ago
Alternatives and similar repositories for LLM_DD_Challenge
Users that are interested in LLM_DD_Challenge are comparing it to the libraries listed below
Sorting:
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Oct 23, 2025Updated 3 months ago
- ☆41Nov 2, 2024Updated last year
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆15Updated this week
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- [WWW 25] USPTO-LLM: A Large Language Model-Assisted Information-enriched Chemical Reaction Dataset☆15Dec 12, 2024Updated last year
- Predicting PROTAC protein degradation activity via machine learning.☆15Sep 17, 2025Updated 4 months ago
- ☆13Oct 6, 2024Updated last year
- Python toolkit for pre- and post-processing of FMO calculations☆15Jan 24, 2026Updated 3 weeks ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- ☆17Sep 30, 2025Updated 4 months ago
- 分子動力学法ステップ・バイ・ステップ☆17Oct 13, 2019Updated 6 years ago
- ☆16Dec 5, 2025Updated 2 months ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Updated this week
- Rust wrapper for the RDKit using CFFI☆16Dec 27, 2025Updated last month
- ☆17Feb 8, 2024Updated 2 years ago
- Molecular Structure Generation☆34Aug 13, 2024Updated last year
- ☆16Oct 28, 2019Updated 6 years ago
- ☆22Apr 20, 2025Updated 9 months ago
- Code for "RGFN: Synthesizable Molecular Generation Using GFlowNets" (NeurIPS 2024)☆27Jun 9, 2025Updated 8 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆40Jul 17, 2025Updated 6 months ago
- Software package for FEP☆22Feb 2, 2026Updated 2 weeks ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 4 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- Ideas for chemical similarity searches in MongoDB.☆27Feb 8, 2015Updated 11 years ago
- Extract the PAE & pLDDT value of Alphafold2 from .pkl to .png, .csv & .pdb file.☆22Jan 2, 2022Updated 4 years ago
- ☆27Feb 12, 2025Updated last year
- ☆26May 14, 2025Updated 9 months ago
- ☆35Jul 10, 2025Updated 7 months ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆27Apr 25, 2025Updated 9 months ago
- ☆26Jul 3, 2024Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- 分子シミュレーションの理論や関連するトピックをまとめたノート☆27Mar 7, 2024Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Nov 28, 2024Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 8 months ago
- ☆26Oct 31, 2022Updated 3 years ago