Albert-Lau-Lab / tactics_protein_analysisLinks
☆17Updated last year
Alternatives and similar repositories for tactics_protein_analysis
Users that are interested in tactics_protein_analysis are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆55Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- ☆47Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last month
- 3D ligand-based pharmacophore modeling☆50Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- ☆28Updated 5 months ago
- ☆51Updated 5 months ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated last year
- An open library to work with pharmacophores.☆46Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆56Updated 7 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆55Updated last month
- ☆25Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆35Updated last year
- ☆23Updated last week
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆17Updated last year
- Kinase-focused fragment library☆66Updated last week
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- ☆44Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago