lucagl / MOAD_ligandFinderLinks
A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according to the *valid* ligands found in the binding MOAD database. The ligand can be extracted as a pdb or as a xyz (coordinate) file. Other options such as converting the queried pdb to pqr are available .
☆15Updated 3 years ago
Alternatives and similar repositories for MOAD_ligandFinder
Users that are interested in MOAD_ligandFinder are comparing it to the libraries listed below
Sorting:
- A Light-Weight And Interpretable Molecular Docking Model☆20Updated 8 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆40Updated 2 months ago
- Fully automated high-throughput MD pipeline☆62Updated last month
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- ☆32Updated 2 years ago
- ☆19Updated 6 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 5 months ago
- ☆23Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated last month
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆31Updated this week
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆34Updated 9 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆26Updated last month
- Protein surface topographical mapping tool☆28Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆51Updated 3 weeks ago
- Molecular docking with Alchemical Interaction Grids☆29Updated 2 months ago
- ☆25Updated last year
- ☆55Updated last year
- Weighted Ensemble Data Analysis and Plotting☆24Updated last month
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆35Updated 5 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 4 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆46Updated this week
- Modelling protein conformational landscape with Alphafold☆51Updated 3 weeks ago
- Contributed and additional nodes for maize☆15Updated 3 months ago
- ☆48Updated 2 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆100Updated last week