OliverBScott / align-itLinks
Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)
☆12Updated 3 years ago
Alternatives and similar repositories for align-it
Users that are interested in align-it are comparing it to the libraries listed below
Sorting:
- Code used to mine surfaces.☆19Updated 4 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆49Updated 2 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated 2 months ago
- Code used in paper for G-loop mining.☆15Updated 4 months ago
- ☆48Updated 2 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 3 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 2 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 3 weeks ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Open-source online virtual screening tools for large databases☆27Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- ☆54Updated 4 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 9 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- ☆26Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated 2 weeks ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆20Updated 2 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆16Updated 9 months ago
- ☆18Updated 3 years ago
- ☆13Updated 5 months ago