HParklab / DENOISerLinks
Discriminator for Model Docking
☆11Updated last year
Alternatives and similar repositories for DENOISer
Users that are interested in DENOISer are comparing it to the libraries listed below
Sorting:
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Updated 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
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- ☆30Updated last month
- ☆27Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Updated 11 months ago
- ☆13Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- Multiscale Simulation Tool for Backmapping☆22Updated this week
- ☆12Updated last year
- Free Parametrization for Small Molecules☆50Updated last week
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Updated last year
- Open-source docking pipeline leveraging pairwise statistics☆15Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 4 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆20Updated 8 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Updated 3 months ago
- ☆22Updated 6 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Updated 3 years ago
- ☆18Updated last year
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated 2 weeks ago
- ☆20Updated 6 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- ☆13Updated last year
- Energy minimization post-processing used in PoseBusters☆14Updated 10 months ago