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.
☆140Updated last week
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
- machine learning, molecular descriptor☆115Updated 2 years ago
- ChEMBL database structure pipelines☆207Updated 9 months ago
- A Python library for structural cheminformatics☆101Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆182Updated 3 years ago
- A foundational package for molecular predictive modelling☆96Updated 8 months ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆141Updated 2 months ago
- Speed virtual screening by 50X☆94Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆164Updated 2 years ago
- Molecular standardisation tool☆77Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆260Updated 8 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆223Updated last week
- active learning for accelerated high-throughput virtual screening☆184Updated last year
- Facilitates searching, screening, and organizing large chemical databases☆166Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- Molecule Validation and Standardization☆172Updated 5 years ago
- Python for chemoinformatics☆112Updated 4 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆179Updated 3 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated last year
- pythonic interface to virtual screening software☆87Updated 2 years ago
- ☆165Updated 3 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆104Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆88Updated 3 months ago
- Simple package for fast molecular similarity searches☆132Updated last month
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆154Updated 8 months ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆61Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆172Updated 2 months ago