Sniffing out new drugs
☆23Feb 1, 2023Updated 3 years ago
Alternatives and similar repositories for drug-sniffer
Users that are interested in drug-sniffer are comparing it to the libraries listed below
Sorting:
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆88Oct 27, 2023Updated 2 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- ☆22Jan 5, 2025Updated last year
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated last year
- ☆101Feb 24, 2025Updated last year
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆24Dec 20, 2024Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 3 weeks ago
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- T-ALPHA: a hierarchical transformer-based deep neural network for protein-ligand binding affinity prediction with uncertainty-aware self-…☆30Feb 24, 2025Updated last year
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from …☆11Oct 21, 2020Updated 5 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- ☆10May 17, 2021Updated 4 years ago
- ☆11Apr 22, 2024Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆10Dec 17, 2020Updated 5 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 4 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 2 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- The bioplib library☆12Jul 25, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago