MolecularAI / maize-contribLinks
Contributed and additional nodes for maize
☆21Updated 3 months ago
Alternatives and similar repositories for maize-contrib
Users that are interested in maize-contrib are comparing it to the libraries listed below
Sorting:
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- 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
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆25Updated 2 years ago
- Free Parametrization for Small Molecules☆50Updated this week
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Updated 2 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32Updated 8 months ago
- ☆18Updated last year
- ☆54Updated 9 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 3 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated last year
- ☆13Updated 2 years ago
- ☆27Updated 11 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Updated 8 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- ☆35Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Weighted Ensemble Data Analysis and Plotting☆25Updated 2 months ago