Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)
☆15Jan 26, 2022Updated 4 years ago
Alternatives and similar repositories for align-it
Users that are interested in align-it are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆55Jan 15, 2026Updated 5 months ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Implementations of autoencoders (VAE, AAE, and others)☆11Oct 1, 2018Updated 7 years ago
- ☆26Aug 18, 2025Updated 10 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆18Dec 31, 2024Updated last year
- ☆14May 15, 2024Updated 2 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 10 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆18Mar 14, 2025Updated last year
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆232Mar 22, 2026Updated 3 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆115May 8, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated 2 years ago
- Implementation of IDOLpro: Guided Multi-objective Generative AI to Enhance Structure-based Drug Design.☆15Jun 4, 2025Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- PROTAC-Splitter is a machine learning framework designed for automated annotation of PROTAC substructures.☆28Updated this week
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- chemalot: a command-line cheminformatics open-source package☆40Jun 4, 2023Updated 3 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆31Jun 30, 2025Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 9 months ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 8 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆15Feb 20, 2025Updated last year
- ☆16Apr 10, 2019Updated 7 years ago
- ☆44Apr 21, 2022Updated 4 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- The Chemical Data Processing Toolkit☆123Updated this week
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆36Oct 2, 2023Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Jun 17, 2026Updated 2 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 3 weeks ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆115Oct 31, 2024Updated last year
- E_G_M_C_T_S☆15Nov 30, 2022Updated 3 years ago
- Diffusion-based molecule conformer generation☆47Apr 22, 2024Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago