tubiana / screening_protocolLinks
Screening protocol with AUTODOCK-GPU
☆14Updated 2 years ago
Alternatives and similar repositories for screening_protocol
Users that are interested in screening_protocol are comparing it to the libraries listed below
Sorting:
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Open-source online virtual screening tools for large databases☆35Updated last month
- Fully automated high-throughput MD pipeline☆86Updated last week
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 10 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 2 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.☆60Updated last month
- ☆25Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆28Updated 8 months ago
- ☆53Updated 8 months ago
- ☆39Updated 5 months ago
- ☆35Updated last year
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 3 weeks ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆26Updated 2 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 10 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- ☆69Updated 2 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆11Updated 7 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated 3 months ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆31Updated 3 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 8 months ago
- 3D ligand-based pharmacophore modeling☆52Updated last week