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:
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆46Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated this week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- Computational Chemistry Workflows☆54Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- ☆27Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- ☆25Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆28Updated 3 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.☆50Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- ☆50Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- ☆55Updated this week
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆12Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year