carlesperez94 / frag_peleLinks
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 conformational space
☆37Updated 4 years ago
Alternatives and similar repositories for frag_pele
Users that are interested in frag_pele are comparing it to the libraries listed below
Sorting:
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- ☆47Updated 5 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- RF-Score-VS binary☆31Updated 7 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.☆58Updated 8 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ☆55Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- ☆17Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- ☆56Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- ☆52Updated 7 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆59Updated 2 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- ☆26Updated 3 years ago
- ☆28Updated 7 months ago
- ☆28Updated 2 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- ☆25Updated last year