Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
☆29Apr 6, 2022Updated 4 years ago
Alternatives and similar repositories for ML-ensemble-docking
Users that are interested in ML-ensemble-docking are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆16Nov 8, 2020Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 years ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆14Sep 4, 2021Updated 5 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆17Feb 20, 2021Updated 5 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆25Jan 16, 2026Updated 9 months ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 5 years ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Apr 25, 2023Updated 3 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆31Aug 9, 2022Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆27Sep 1, 2021Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆31Jun 30, 2025Updated last year
- Scripts to do docking, single virtual screening, and etc.☆22Dec 19, 2023Updated 2 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Molecular docking with Alchemical Interaction Grids☆33Nov 6, 2025Updated 11 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Binding affinity prediction for drug discovery☆10Aug 28, 2025Updated last year
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 4 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 4 years ago
- ☆26Dec 6, 2025Updated 10 months ago
- ☆14Sep 22, 2026Updated last month
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- a tool for protein-ligand binding affinity prediction☆39Mar 12, 2023Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- ☆18Aug 5, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- ParetoDrug☆12Sep 3, 2024Updated 2 years ago
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆10Aug 27, 2026Updated 2 months ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- ☆23Mar 11, 2023Updated 3 years ago
- ☆13Nov 29, 2024Updated last year