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
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆10Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated last week
- A Python wrapper for alvaDesc software☆10Updated last year
- A unified and modular interface to homology modelling software☆11Updated 2 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆16Updated 2 years ago
- Supporting Information of Publications☆14Updated 6 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆14Updated 3 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Updated 11 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆13Updated 11 months ago
- ☆17Updated 2 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 11 months ago
- ☆11Updated 2 years ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 3 years ago
- 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