BaoJingxiao / APBScoreLinks
Atom Pair Based scoring function
☆9Updated 4 years ago
Alternatives and similar repositories for APBScore
Users that are interested in APBScore are comparing it to the libraries listed below
Sorting:
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆14Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆17Updated last year
- ☆18Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated 2 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆21Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 3 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 3 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Fully automated high-throughput MD pipeline☆61Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- ☆25Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Open-source online virtual screening tools for large databases☆23Updated 11 months ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆28Updated last month
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆11Updated last year