☆54Jan 17, 2026Updated 6 months ago
Alternatives and similar repositories for lig3dlens
Users that are interested in lig3dlens are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- Scoring of shape and ESP similarity with RDKit☆236Aug 19, 2025Updated 11 months ago
- ☆101Feb 24, 2025Updated last year
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 11 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- ☆58Mar 14, 2024Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆60Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated 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.☆19Jun 26, 2026Updated last month
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆34Updated this week
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆22Sep 23, 2025Updated 10 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.
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- ☆60May 9, 2025Updated last year
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆142Jan 13, 2026Updated 6 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆70Feb 21, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆12Jan 8, 2024Updated 2 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆121Jun 12, 2026Updated last month
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆118Oct 27, 2023Updated 2 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆64Mar 3, 2026Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Thompson Sampling☆81May 7, 2025Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆41Jul 6, 2021Updated 5 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 4 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆89Oct 27, 2023Updated 2 years ago