sdecesco / CNS_MPOLinks
Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score
☆11Updated 6 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
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- ☆26Updated 2 years ago
- ☆12Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 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
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆19Updated 7 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- ☆11Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- ☆12Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆17Updated 6 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Consensus pharmacophore for Drug Design☆11Updated 2 months ago
- ☆12Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆16Updated last year
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- ☆13Updated 10 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…☆16Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆25Updated 3 years ago