quantaosun / FEP-MinusLinks
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 identical calculation but for FREE (Only for Academic community). Give it a like if this helps you so that I know this is useful to others.
☆22Updated last year
Alternatives and similar repositories for FEP-Minus
Users that are interested in FEP-Minus are comparing it to the libraries listed below
Sorting:
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- Python API for Pharmer☆12Updated 6 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 weeks ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆51Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆26Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆15Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- ☆27Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Energy minimization post-processing used in PoseBusters☆12Updated 6 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- ☆21Updated 9 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated last month
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago