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
☆38Updated 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 8 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆47Updated 5 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 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.☆60Updated last month
- ☆56Updated last year
- ☆28Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- ☆53Updated 8 months ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- ☆77Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- ☆17Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- ☆55Updated last month
- ☆63Updated 2 years ago
- ☆19Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆11Updated 7 months ago
- ☆29Updated 2 years ago
- ☆28Updated 8 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆44Updated 2 years ago
- ☆39Updated 5 months ago