litfsindt / LIT-SpaceDock
☆12Updated 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for LIT-SpaceDock
- ☆11Updated last year
- Automate MD associated calculations☆29Updated 3 weeks ago
- ☆12Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Augmented Memory and Beam Enumeration implementation☆21Updated 5 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆17Updated 3 weeks ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆17Updated last year
- ☆26Updated last year
- Screening protocol with AUTODOCK-GPU☆10Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆34Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆12Updated 2 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆21Updated 10 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆14Updated 5 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated last year
- Pocket dynamics analysis tool☆12Updated 3 months ago
- Machine learning accelerated docking screens☆26Updated 3 weeks ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆10Updated 2 years ago
- ☆18Updated last year
- ☆10Updated last year
- ☆33Updated 8 months ago
- ☆18Updated last year
- ☆24Updated 7 months ago
- An open library to work with pharmacophores.☆37Updated last year
- Different run and analysis scripts as described in the research guides.☆10Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago