sdecesco / CNS_MPOLinks
Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score
☆11Updated 7 years ago
Alternatives and similar repositories for CNS_MPO
Users that are interested in CNS_MPO are comparing it to the libraries listed below
Sorting:
- Python API for Pharmer☆12Updated 6 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- ☆12Updated 4 years ago
- ☆26Updated 2 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- ☆22Updated 10 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- ☆13Updated last year
- ☆12Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ML-guided visual inspection for molecular docking☆20Updated 5 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 10 months ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆13Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated last month
- Consensus pharmacophore for Drug Design☆14Updated 2 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years 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
- WaterDock-2.0 implementation with Akshay Sridhar☆17Updated 2 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Updated 4 years ago
- ☆23Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Automatically exported from code.google.com/p/pyplif☆10Updated 6 years ago