Innovative User-Friendly Software to Empower Research

Software Solutions

Inte:Ligand delivers a unified ecosystem of next-generation software engineered to turn complex chemical data into 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 life cycle.

• 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 3D-pharmacophore engineering.
• Structural Intelligence repositories: The IL PharmDB provides a premium, manually curated collection of over 9,000 models, 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 drive critical, risk-mitigating decisions that shape tomorrow's medical breakthroughs.

Find out more about our software platforms:

• LigandScout XT Next Generation
• LigandScout 4.5 Expert Gold Standard
• IL NeuroDeRisk In Silico Toolbox
• IL PharmDB for Target Prediction/Toxicity Profiling
• ilib:diverse for Virtual Library Generation

Expert Consulting Services to Inspire the Innovative Process

Contract Research Services

Inte:Ligand is specialized in advancing your drug discovery journey. Our expertise lies in more than 30 years experience in providing consulting services for the life science industries.

• Pharmaceutical
• Biotechs and SMEs
• MedChem CROs
• Cosmetic Industry
• Food and Flavorings
• Animal Health
• Crop Protection

We guide you through the Hit to Lead and Lead Optimization phases, ensuring that your promising compounds are refined for maximum efficacy and safety. Our unique advanced Pharmacophore Technology, enables

• Identification of essential molecular features crucial for datamining and effective drug design.
• Integration with physics based, AI generative and machine learning approaches tailored to your specific research needs.
• Unique cutting-edge Virtual Screening capabilities to streamline the identification of potential drug candidates.

Partner with us to accelerate your research and bring your innovations to life.

Find out more about our services.

LigandScout XT expands the gold-standard LigandScout 4.5 platform with revolutionary new modalities — from billion-compound virtual screening and covalent inhibitor profiling to AI-driven molecule generation and full molecular dynamics integration.

Ultra-Large VS - Covalent Screening - AI Generative Builder - MD Simulations - Water Thermodynamics

Next Generation Molecular Design

All that with extreme high performance.

We call that our next generation!

10⁹
Compounds screened

Ultra-Large Scale Virtual Screening

Screen up to one billion compounds against pharmacophore models. Seamless integration with ultra-large chemical libraries for unprecedented hit-finding power.

GIGASCALE

360°
Covalent inhibitor discovery

Covalent Ligand Virtual Screening

Model warhead reactivity and covalent binding modes. Identify irreversible inhibitor candidates within our pharmacophore screening workflows.

COVALENT

AI
De novo design

AI Generative Molecule Builder

De novo molecule generation conditioned on pharmacophore models. AI proposes novel scaffolds fitting your 3D feature requirements and ADMET constraints.

AI · DE NOVO

MD Simulations

Dynamics

Easy-to-Set-Up

Launch GPU-accelerated molecular dynamics from LigandScout. Automated force-field assignment and trajectory analysis — one seamless workflow.

MD · GPU

MD+H₂O
MD simulations with water thermodynamics

Water Thermodynamic Mapping

Identify displaceable vs. conserved water sites from MD trajectories using free-energy scores to guide ligand design decisions.

ΔGSOLV

Find out more about LigandScout XT!

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.

Find out more about LigandScout 4.5 Expert!

🆕 IL NeuroDeRisk In Silico Toolbox

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 Neuropathies (identifying mitochondrial and axonal damage). 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.

Find out more about the IL NeuroDeRisk Toolbox!

IL PharmDB

3D Pharmacophore Collection

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. 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.

Find out more about the IL PharmDB!

ilib:diverse

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.

Find out more about ilib:diverse!