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.
☆143Updated 2 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☆118Updated 2 years ago
- machine learning, molecular descriptor☆119Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- Speed virtual screening by 50X☆97Updated 2 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Updated 2 years ago
- A foundational package for molecular predictive modelling☆94Updated last year
- Molecular standardisation tool☆77Updated 5 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Updated 4 years ago
- Facilitates searching, screening, and organizing large chemical databases☆169Updated last year
- Simple package for fast molecular similarity searches☆159Updated 3 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- A Python library for structural cheminformatics☆103Updated last month
- pythonic interface to virtual screening software☆91Updated 3 months ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆143Updated 2 months ago
- Python for chemoinformatics☆112Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆59Updated this week
- Conda build recipe for the rdkit☆51Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆189Updated 3 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆72Updated 3 months ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆28Updated 8 years ago
- LillyMol Public Code☆127Updated 4 months ago
- ☆45Updated 3 years ago
- Computes a molecular graph for protein structures.☆58Updated this week
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆155Updated last month
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆63Updated 5 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 9 months ago
- Python for chemoinformatics☆52Updated 6 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆143Updated 4 years ago
- Write reproducible code for getting and processing ChEMBL☆86Updated 3 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆97Updated 2 years ago