Inte:Ligand delivers a unified ecosystem of next-generation software engineered to turn complex chemical data into confident, strategic discovery decisions.

By bridging advanced 3D-structural intelligence with predictive safety profiling, our solutions empower researchers to confidently prioritize leads, map target engagement, and de-risk pipelines early in the discovery lifecycle.

• Ultra-High-Throughput Modeling: LigandScout XT Next Generation offers gigascale accurate screening, AI generative molecule building, MD and dynamic water mapping.
• LigandScout 4.5 Gold Standard remains the industry benchmark for precise structure- and ligand-based 3D-pharmacophore engineering.
• Structural Intelligence repositories: The IL PharmDB provides a premium, manually curated collection of over 9,000 models across 300 clinical targets, uniquely optimized for target searching and decoding phenotypic screening results.
• Strategic Safety & Design: IL NeuroDeRisk Toolbox delivers advanced predictive profiling to eliminate early-stage neurotoxic risks, while our IL eToxPlus, and IL CYP450 collections deliver the early safety data required to flag risks, such as, hERG, DILI, carcinogenicity, and mutagenicity, driving the critical, risk-mitigating decisions that shape tomorrow's medical breakthroughs.

Next Generation Molecular Design

LigandScout XT marks the next generation of molecular design, evolving our world-class LigandScout pharmacophore technology into a comprehensive AI-driven ecosystem. Beyond traditional modeling, the XT platform introduces AI-powered generative chemistry to autonomously design novel, drug-like molecules, alongside fully integrated molecular dynamics to capture protein-ligand flexibility with atomistic precision. Designed for the future of medicine, LigandScout XT provides a cutting-edge toolkit to address emerging drug discovery modalities, from PROTACs to RNA-targeting small molecules, ensuring your research stays at the forefront of innovation.

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The Gold Standard for Advanced 3D-Pharmacophore Technology

LigandScout 4.5 Expert is the most user-friendly, fully integrated molecular design suite, powered by our award winning 3D-pharmacophore modeling and high-speed virtual screening technology. As a highly validated platform licensed in 88 countries, it has been cited in more than 3,900 research articles to accelerate drug discovery and provide actionable structural insights. LigandScout 4.5 features apo-pharmacophores, convenient docking and the power of LigandScout Remote, allowing for seamless execution on high-performance computing (HPC) clusters and cloud environments like AWS. This ensures that even the most demanding virtual screening and library generation tasks are handled with unprecedented speed and scalability, directly from your desktop interface.

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Neurotoxicity De-Risking in Preclinical Drug Discovery

The NeuroDeRisk In Silico Toolbox, developed in the framework of the NeuroDeRisk Consortium provides a mechanistically grounded ecosystem for proactive neurotoxicity risk assessment. Built on the LigandScout next-generation pharmacophore technology, the toolbox targets three critical domains: Seizure Liability (addressing ion channels like GABA-A and NMDA), Psychological/Psychiatric Effects (covering dopaminergic and serotonergic systems), and Peripheral Neurotoxicants. Unlike "black-box" AI, our models deliver interpretable, actionable structural insights, allowing medicinal chemists to mitigate liabilities at the earliest stages of design. Validated against industry-curated datasets, it is the premier resource for de-risking pipelines and improving the next generation medicines.

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Target Activity and Selectivity Profiling, Toxicity and Metabolism Flagging

Inte:Ligand’s Pharmacophore Database (IL PharmDB) is a premium, meticulously curated collection of 3D-chemical feature-based pharmacophores built on years of expert modeling experience. Manually assembled and rigorously quality-checked, this powerful database serves as an essential engine for parallel virtual screening, compound activity profiling, and drug repurposing. It is uniquely optimized to translate phenotypic screening results into actionable target hypotheses through reverse screening. With specialized collections optimized for kinase selectivity, toxicity profiling, and CYP450 metabolism, the IL PharmDB provides researchers with a robust toolkit for translating complex structural data into clear, actionable hypotheses, driving faster and more confident decision-making in compound prioritization and pipeline de-risking.

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High Quality Virtual Compound Libraries

iLib:Diverse is a comprehensive, fragment-based combinatorial chemistry platform designed to streamline the creation of high-quality virtual compound libraries. It utilizes intelligent algorithms to help researchers build, filter, and refine virtual collections with a focus on chemical diversity and drug-likeness.

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