lingcon01 / LumiNetLinks
A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.
☆13Updated 8 months ago
Alternatives and similar repositories for LumiNet
Users that are interested in LumiNet are comparing it to the libraries listed below
Sorting:
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated last week
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 9 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- ☆17Updated 5 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- ☆19Updated 8 months ago
- Pocket dynamics analysis tool☆16Updated 5 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago
- ☆51Updated 5 months ago
- ☆12Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 4 months ago
- ☆17Updated 2 years ago
- ☆12Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- few-shot compound activity regression☆13Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- Code used to mine surfaces.☆23Updated 8 months ago
- ☆31Updated 2 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆23Updated last month
- Deep generative modeling of protein structural ensembles☆28Updated last month
- Lightweight induced fit docking☆21Updated 2 years ago
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 11 months ago
- Contributed and additional nodes for maize☆17Updated 7 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year