MolecularAI / NonadditivityAnalysis
Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
☆12Updated 2 years ago
Alternatives and similar repositories for NonadditivityAnalysis:
Users that are interested in NonadditivityAnalysis are comparing it to the libraries listed below
- ☆12Updated 10 months ago
- ☆9Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated this week
- Python API for Pharmer☆11Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years 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
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- ☆22Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 2 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆10Updated 6 months ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- ☆18Updated 2 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 10 months ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆13Updated 3 years ago
- pains filter using rdktit☆11Updated 10 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆10Updated last year
- A deep reinforcement learning library for conformer generation.☆19Updated 11 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆14Updated last month
- ☆13Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆20Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated this week
- AI-augmented R-group exploration in medicinal chemistry☆15Updated 6 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆10Updated 6 years ago