nanxstats / logd74
A high-quality hand-curated logD7.4 dataset of 1,130 compounds
☆18Updated 7 years ago
Alternatives and similar repositories for logd74:
Users that are interested in logd74 are comparing it to the libraries listed below
- ☆14Updated 2 years ago
- Computational Analysis of Novel Drug Opportunities☆35Updated this week
- Web cards/apps describing peptides☆25Updated last year
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- ☆28Updated 2 years ago
- Code available for the quantitative pharmacophores☆11Updated 2 years ago
- ☆28Updated 8 months ago
- PCA and normal mode analysis of proteins☆17Updated 8 months ago
- ☆10Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated 11 months ago
- ☆14Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated 11 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆30Updated 4 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated 3 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated last year
- ☆22Updated 7 months ago
- TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available ab…☆30Updated 6 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆22Updated 2 months ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆16Updated 2 years ago
- ☆20Updated 3 years ago
- dMaSIF implementation for google colab☆29Updated last year
- ☆16Updated 2 years ago