dkoes / conformer_analysis
☆15Updated last year
Alternatives and similar repositories for conformer_analysis:
Users that are interested in conformer_analysis are comparing it to the libraries listed below
- Open-source docking pipeline leveraging pairwise statistics☆12Updated 8 months ago
- ☆14Updated 2 years ago
- ☆23Updated 11 months ago
- Python API for Pharmer☆12Updated 5 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Contributed and additional nodes for maize☆14Updated 3 weeks ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- (T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral an…☆12Updated 6 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- ☆9Updated 3 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆13Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- ☆12Updated 11 months ago
- GNN enabled surrogate modeling for chemical docking☆14Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- ☆12Updated 6 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- A collection of notebooks and scripts for the prediction of follow-up compounds in☆11Updated 4 months ago
- The Automated Protein-Protein Free Energy tooL (APPFEL.py) is designed to calculate the affinity of any protein-protein complex starting …☆10Updated 10 months ago
- A new python package to visualize molecules in dots hover☆13Updated last year
- ☆13Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 3 weeks ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Energy minimization post-processing used in PoseBusters☆11Updated 3 weeks ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆11Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 3 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 5 months ago