BCLCommons / bclLinks
The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The cheminformatics toolkit contains customizable tools for the design, processing, and analysis of small molecules for computer-aided drug discovery.
☆33Updated last year
Alternatives and similar repositories for bcl
Users that are interested in bcl are comparing it to the libraries listed below
Sorting:
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated 4 months ago
- Ligand-Protein Interaction Mapping☆62Updated 5 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 years ago
- ☆96Updated 7 months ago
- Fully automated high-throughput MD pipeline☆80Updated last month
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated last month
- A Consensus Docking Plugin for PyMOL☆76Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 3 months ago
- ☆37Updated 3 years ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆30Updated 3 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 2 weeks ago
- ☆52Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆90Updated 2 years ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 5 years ago
- ☆33Updated last year
- pyKVFinder: Python-C parallel KVFinder☆26Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- Computational Chemistry Workflows☆55Updated 3 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆78Updated 3 months ago
- Open-source online virtual screening tools for large databases☆30Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆51Updated 5 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆120Updated 11 months ago
- Analysis of contacts in molecular dynamics trajectories☆43Updated 5 years ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆29Updated last week
- AI-powered Virtual Screening☆85Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago