Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.2022.07.001
☆18Nov 29, 2022Updated 3 years ago
Alternatives and similar repositories for SCORCH
Users that are interested in SCORCH are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Protein surface topographical mapping tool☆30Aug 17, 2023Updated 2 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Oct 15, 2021Updated 4 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 3 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 2 years ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 7 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 29, 2026Updated last week
- ☆13Apr 14, 2022Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Nov 5, 2025Updated 5 months ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Oct 1, 2020Updated 5 years ago
- ☆32Feb 5, 2024Updated 2 years ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆28Jan 9, 2024Updated 2 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- Implementation of the Kdeep Paper☆21Feb 18, 2021Updated 5 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆53Mar 10, 2026Updated last month
- A Deep-learning based dOcking decoy eValuation mEthod☆57May 12, 2023Updated 2 years ago
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆30Feb 24, 2025Updated last year
- ☆17Mar 11, 2023Updated 3 years ago
- A collection of PyMOL plugins to visualize atomic bonds.☆22Sep 2, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 3 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 3 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆46Aug 30, 2020Updated 5 years ago
- BayeshERG Official Repository☆16May 30, 2025Updated 10 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago