ATOMScience-org / AMPLLinks
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
☆142Updated 3 weeks ago
Alternatives and similar repositories for AMPL
Users that are interested in AMPL are comparing it to the libraries listed below
Sorting:
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Molecular standardisation tool☆77Updated 5 years ago
- machine learning, molecular descriptor☆117Updated 2 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆103Updated 4 years ago
- Speed virtual screening by 50X☆95Updated 2 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆166Updated 2 years ago
- A foundational package for molecular predictive modelling☆96Updated 10 months ago
- Structure-informed machine learning for kinase modeling☆57Updated this week
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- Peptide optimization with Machine Learning☆77Updated 2 years ago
- Simple package for fast molecular similarity searches☆147Updated this week
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆73Updated last year
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆142Updated 4 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆186Updated 3 years ago
- A Python library for structural cheminformatics☆102Updated 3 months ago
- pythonic interface to virtual screening software☆89Updated 2 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆140Updated 4 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆89Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated 10 months ago
- Python for chemoinformatics☆114Updated 4 years ago
- ☆46Updated 3 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆226Updated last month
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆64Updated last week
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆78Updated 3 years ago
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 9 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- Computes a molecular graph for protein structures.☆58Updated last month
- 3D molecular fingerprints☆132Updated 6 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 5 months ago