dahuilangda / BioChemInsightLinks
☆15Updated this week
Alternatives and similar repositories for BioChemInsight
Users that are interested in BioChemInsight are comparing it to the libraries listed below
Sorting:
- ☆15Updated last year
- The Automated Protein-Protein Free Energy tooL (APPFEL.py) is designed to calculate the affinity of any protein-protein complex starting …☆10Updated last year
- Contributed and additional nodes for maize☆15Updated 3 months ago
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆27Updated last month
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆25Updated 2 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- ☆12Updated 9 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year
- ☆23Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆26Updated last month
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆11Updated 2 months ago
- A quantitative benchmark and analysis of molecular large language models.☆16Updated last month
- Python toolkit for pre- and post-processing of FMO calculations☆11Updated this week
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆13Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Updated 11 months ago
- Open-source docking pipeline leveraging pairwise statistics☆12Updated 11 months ago
- ☆21Updated last year
- ☆14Updated 2 years ago
- A bridge between Biotite and OpenMM☆15Updated 4 months ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆18Updated 8 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆15Updated 6 months ago
- Converts AlphaFold distograms into distance matrices and saves them into a number of formats☆12Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- ☆16Updated 2 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year