PaccMann / paccmann_chemistryLinks
Generative models of chemical data for PaccMann^RL
☆14Updated 2 years ago
Alternatives and similar repositories for paccmann_chemistry
Users that are interested in paccmann_chemistry 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
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- ☆12Updated 4 years ago
- ☆26Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 7 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆21Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 9 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months ago
- ☆18Updated 3 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- ☆22Updated 9 months ago
- ☆12Updated 4 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated 2 weeks ago
- ☆28Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆17Updated last year