kirosc / dnn-toxicity-prediction
A convolutional neural network predicts the toxicity of a drug based on its molecular structure.
☆14Updated 6 years ago
Alternatives and similar repositories for dnn-toxicity-prediction
Users that are interested in dnn-toxicity-prediction are comparing it to the libraries listed below
Sorting:
- ☆73Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- ☆56Updated 2 years ago
- Pipeline converting PDB files to docking-ready PDBQT format☆12Updated 3 weeks ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- Thompson Sampling☆66Updated last week
- 3D ligand-based pharmacophore modeling☆48Updated this week
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆63Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Code for training machine learning model for reaction condition prediction☆41Updated 5 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- ☆47Updated last month
- Smash molecule and obtain significant fragments☆18Updated 3 years ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- ☆39Updated 9 months ago
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆78Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆54Updated 3 weeks ago
- An open library to work with pharmacophores.☆45Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- ☆62Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆61Updated 4 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last month
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 3 months ago
- ☆96Updated 4 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year