cbi-society / cheminfo_tutorial_20241028_pubLinks
☆39Updated 9 months ago
Alternatives and similar repositories for cheminfo_tutorial_20241028_pub
Users that are interested in cheminfo_tutorial_20241028_pub are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆54Updated 3 years ago
- ☆93Updated 5 months ago
- ☆50Updated 3 months ago
- Fully automated high-throughput MD pipeline☆63Updated last month
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆27Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- The public versio☆61Updated 2 years ago
- Ligand-Protein Interaction Mapping☆57Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- ☆55Updated 5 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆16Updated 9 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆48Updated 2 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 3 months ago
- ☆82Updated 11 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆28Updated 3 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆36Updated 4 months ago
- Smile2dock is a one stop molecular converter for docking programs☆18Updated 3 weeks ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- ☆17Updated last year