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:
- My (small) research project in solubility of drug-like molecules☆17Updated 5 years ago
- ☆10Updated 6 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- ☆10Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- ☆11Updated 5 years ago
- Python code to automatically interact with PDBePISA web server☆10Updated 3 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆29Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- An MPI based parallel implementation of Autodock Vina☆17Updated 5 years ago
- ☆22Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 4 months ago
- Generative models of chemical data for PaccMann^RL☆13Updated 2 years ago
- A unified and modular interface to homology modelling software☆12Updated 2 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated this week
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 3 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Updated 5 years ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆17Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 3 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated 4 months ago
- pains filter using rdktit☆10Updated 10 years ago
- Peptide Virtual Screening Pipeline☆12Updated 6 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago