kirosc / dnn-toxicity-predictionLinks
A convolutional neural network predicts the toxicity of a drug based on its molecular structure.
☆16Updated 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:
- ☆58Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆55Updated 6 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆92Updated 6 months ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- rdkit scripts making life easier☆71Updated 3 weeks ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- Thompson Sampling☆75Updated 4 months ago
- 3D pharmacophore signatures and fingerprints☆107Updated 4 months ago
- ☆76Updated 2 years ago
- ☆106Updated 4 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆27Updated 2 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆64Updated last month
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆58Updated 5 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆45Updated last month
- binding free energy estimator 2☆128Updated this week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆53Updated 3 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- ☆19Updated 2 years ago
- BitBIRCH clustering algorithm☆100Updated last week
- ☆67Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- De Novo Drug Design with RNNs and Transformers☆151Updated 9 months ago