cbi-society / cheminfo_tutorial_20241028_pubLinks
☆40Updated 10 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☆55Updated 3 years ago
- ☆94Updated 6 months ago
- ☆55Updated 2 weeks ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆53Updated 4 months ago
- Ligand-Protein Interaction Mapping☆62Updated 4 months ago
- The public versio☆63Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 3 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆51Updated 4 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated last month
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆29Updated 2 weeks ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆50Updated 3 months ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- ☆85Updated last year
- ☆26Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- ML-guided visual inspection for molecular docking☆20Updated 3 months ago
- ☆39Updated 5 months ago
- Thompson Sampling☆75Updated 4 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆51Updated 5 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆58Updated 3 weeks ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- ☆17Updated 8 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year