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.
☆36Updated 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☆58Updated this week
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- ☆54Updated 8 months ago
- Fully automated high-throughput MD pipeline☆88Updated last week
- Open-source online virtual screening tools for large databases☆35Updated last month
- Ligand-Protein Interaction Mapping☆75Updated 9 months ago
- ☆101Updated 11 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated last month
- Structure prediction and design of proteins with noncanonical amino acids☆117Updated this week
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated last month
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆60Updated 2 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- A Consensus Docking Plugin for PyMOL☆79Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated 3 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated last year
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Updated last month
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆79Updated 10 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆41Updated 7 months ago
- A pipeline that used ML model based on Rosetta descriptors to predict the binding affinity of protein-protein complexes☆49Updated 3 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Updated 5 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated last month
- ☆37Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆19Updated 4 years ago
- ☆37Updated 3 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆68Updated 3 years ago