jenniening / DTNN_7ibLinks
This is a deep learning model used to predict molecular energy
☆13Updated 6 years ago
Alternatives and similar repositories for DTNN_7ib
Users that are interested in DTNN_7ib are comparing it to the libraries listed below
Sorting:
- ☆10Updated 6 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago
- ☆13Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- ☆12Updated 8 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- A Python wrapper for alvaDesc software☆10Updated 10 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated last month
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- RDKit code for the JCIM article☆16Updated 12 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆14Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- Supporting Information of Publications☆14Updated 6 years ago
- ☆12Updated 4 years ago
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆20Updated 7 months ago
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago