molML / traversing_chem_spaceLinks
☆25Updated last year
Alternatives and similar repositories for traversing_chem_space
Users that are interested in traversing_chem_space are comparing it to the libraries listed below
Sorting:
- ☆50Updated 3 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆27Updated this week
- ☆25Updated last year
- ML-guided visual inspection for molecular docking☆18Updated 2 months ago
- ☆27Updated 2 years ago
- ☆20Updated 3 weeks ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆37Updated 2 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆37Updated last year
- ☆46Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated 2 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- Fully automated high-throughput MD pipeline☆67Updated this week
- ☆17Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 2 weeks 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
- ☆22Updated 6 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆20Updated this week
- ☆17Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated last month
- ☆20Updated 2 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 3 weeks ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- ☆26Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago