AI-Powered Drug Discovery Tools and Services
The highest performance and lowest cost CRO for in silico hit discovery and hit-to-lead optimization
Designed to be as high performace and cost-efficient as possible to make virtual screening accessible to start-ups and academic labs on a tight budget.
cheaper FEP
cheaper ultra-large virtual screening
From Screening to Optimization
Accelerate Discovery with Advanced Screening
Leverage Klyne's cutting-edge tools for hit identification, powered by active learning and AI-optimized molecular docking. Screen billions of molecules efficiently, reduce false positives by 50%, and achieve unmatched cost-effectiveness with HYRDA’s molecular dynamics-driven affinity prediction.
Optimize Leads with Generative AI
Transform hits into high-potential drug candidates with Klyne’s Gen AI tools. Generate analog designs, predict ADMET properties for stability and bioavailability, and engineer selectivity to eliminate off-target effects—all with unparalleled speed and accuracy.
Affinity Prediction made precise and cost-efficient with Klyne
Multi parameter optimization with GenAI
Klyne matches performance at 95% less cost.
FEP-like accuracy with 5% of the cost
Reduce false positives by 50%
Klyne finds 90% of the hits with 10% of the compute.
Maximize hit rates with ultra-large screening
Maximize hit rates with ultra-large screening
Klyne finds 90% of the hits with 10% of the compute.
Reduce false positives by 50%
FEP-like accuracy with 5% of the cost
Klyne matches performance at 95% less cost.
Multi parameter optimization with GenAI
Partnering with Klyne can dramatically decrease advanced in silico screening cost and time. Get reliable results in days without paying annual fees for molecular modeling software, managing compute architecture, or hiring an in-house computational team
Unmatched Efficiency
Klyne has leveraged proprietary machine learning models to increase the computational efficiency of ultra-large-scale virtual screening and advanced affinity estimation. Our active learning method decreases compute spend by 90% during virtual screening; HYDRA (Hybrid-Driven Recalibration of Affinities) decreases compute spend by 95% compared to FEP during free energy-based affinity estimation; and our synthon-based screening method can rapidly and efficiently screen 33 billion compounds.
Precision Like Never Before
While conducting docking-based screens, false positives often inflate costs and delay crucial go/no-go decisions. KlyneDock is a state-of-the-art scoring algorithm that blends AI-driven structural insights and physics-based calculations to cut false positives by 50%. This improvement has a cascading effect on the R&D process, reducing the number of inactive compounds run on FEP or screened in the lab.
Custom Pipeline Solutions
Klyne offers a white-glove service, working to create a tailor-made workflow that will meet your project’s objectives. We can tune custom generative AI models on your experimental datasets to design new analogs optimized for multiple features simultaneously, such as binding affinity, ADMET, solubility, selectivity, and patentability.
Ready to elevate your research?
Join the growing list of companies that trust Klyne to power their drug discovery efforts. Contact us today to learn how we can partner with you to drive innovation and deliver results.