arosbio / cpsignLinks
CPSign - an open source modeling software made for QSAR, written in Java
☆15Updated last year
Alternatives and similar repositories for cpsign
Users that are interested in cpsign are comparing it to the libraries listed below
Sorting:
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- Python API for Pharmer☆12Updated 6 years ago
- GNN enabled surrogate modeling for chemical docking☆15Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 8 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Updated 7 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- ☆29Updated 3 weeks ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Updated 2 years ago
- ☆17Updated 3 years ago
- ☆13Updated last year
- DockCADD An automated computational framework for molecular docking☆15Updated 11 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 8 months ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Updated 3 weeks ago
- ☆20Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 3 months ago
- Automatically exported from code.google.com/p/pyplif☆10Updated 7 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- ☆14Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 4 months ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated 2 years ago