souyakuchan / LLM_DD_ChallengeLinks
Dashboard for LLM Drug Discovery Challenge.
☆13Updated 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…☆14Updated last week
- ☆40Updated last year
- PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis☆20Updated 7 months ago
- ☆23Updated last week
- ☆12Updated last year
- ☆26Updated 2 years ago
- ☆28Updated last year
- Refined and extended version of ChemTS☆114Updated 2 months ago
- ☆15Updated 2 years ago
- The public versio☆67Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 7 months ago
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆20Updated 4 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- 『Pythonで動かしてはじめる量子化学計算』(コロナ社,2024)☆19Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 2 years ago
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆41Updated 2 months ago
- material for cheminfo tutorial☆12Updated 2 years ago
- Generates and scores synthetically tractable elaborations from fragment screens☆16Updated last week
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆57Updated 4 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆14Updated last week
- Computation of the drug-target relative residence times from RAMD simulations☆18Updated last year
- Thompson Sampling☆76Updated 5 months ago
- ☆14Updated 3 years ago
- ☆50Updated last month