CCPBioSim / CCP5_Simulation_of_BioMoleculesLinks
☆16Updated 3 months ago
Alternatives and similar repositories for CCP5_Simulation_of_BioMolecules
Users that are interested in CCP5_Simulation_of_BioMolecules are comparing it to the libraries listed below
Sorting:
- Cloud-based Drug Binding Structure Prediction☆38Updated this week
- Free Parametrization for Small Molecules☆47Updated 3 weeks ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆22Updated last year
- Protein surface topographical mapping tool☆28Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated last month
- development repository for PyInteraph2☆23Updated 7 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆43Updated 3 weeks ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Updated 2 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- ☆18Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- model builder for molecular dynamics simulations☆16Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆23Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆25Updated 8 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆49Updated 8 months ago
- ☆38Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago