Strengthen discovery with predictive science

It’s no easy task to utilize AI/ML and mechanistic modeling to discover and develop novel small molecules. Many companies, from biotech start-ups to large pharma, are farming out this aspect of the early drug discovery process—and for good reason. Developing and validating your own internal AI functionalities requires capital and personnel, and it often makes sense to turn to the experts.

At Simulations Plus, we bring together AI-driven design, predictive modeling, and mechanistic simulation in a unified, scientifically grounded approach to discovery. Our team of computational chemists, modelers, and drug development experts works alongside you to transform complexity into clear direction.

A woman in a blue blazer stands smiling confidently, representing Simulations Plus software and consulting services.

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Consulting Services
  • HTS Library Design & Hit Analysis

    From Screening to Selectable Leads 

    High-throughput screening (HTS) can generate large volumes of data—progress depends on interpretation. 

    We help you design better libraries and extract clearer signal from screening results so your team advances the right compounds with confidence. 

    With us, you can: 

    • Design screening and follow-on libraries aligned to target biology and chemical space 
    • Filter compounds using predicted ADMET and PK properties 
    • Identify promising scaffolds from complex HTS datasets 
    • Apply multi-parameter optimization across activity, risk, and developability 

    By combining cheminformatics, predictive modeling, and domain expertise, we help you transition from hit to lead with greater clarity – and fewer missed opportunities.

  • AI-Driven Drug Design & Optimization

    Designing Better Molecules, Faster 

    AI-driven drug design (AIDD) enables you to explore and optimize novel compounds across multiple parameters—but balancing activity, ADMET risk, pharmacokinetics, and synthetic feasibility remains a complex challenge. 

    We apply AI-driven design within a scientifically grounded framework, integrating generative methods with predictive models and mechanistic insight. This allows you to explore broadly while converging intelligently.. 

    With us, you can: 

    • Generate novel, lead-like molecules aligned to your target profiles 
    • Optimize simultaneously across competing objectives, including activity, PK, ADMET, 3D shape/pharmacophore similarity, and synthetic feasibility 
    • Prioritize compounds with the highest likelihood of downstream success 
    • Reduce reliance on empirical iteration and trial-and-error experimentation 

    This is where AI and mechanistic modeling work together: AI expands the search while validated models define what is real. The result is not just faster design – but more confident decisions. 

  • AI/ML Modeling & Predictive Simulation

    Turn Data into Direction 

    Predictive models can offer powerful insight—but only when they are built, validated, and applied in a way that supports real decision-making. 

    We develop robust, predictive AI/ML models that reveal the relationships between molecular structure and biological or pharmacokinetic outcomes. 

    With us, you can: 

    • Build predictive models for activity, selectivity, ADMET, and PK endpoints 
    • Integrate internal and external data to strengthen model performance 
    • Identify key molecular drivers using sensitivity and structure analysis 
    • Guide lead optimization with data-driven insight 

    Discovery does not end with a promising molecule. It advances through a series of decisions – each one building on the last. What makes Simulations Plus distinct is how those decisions connect. 

    Our scientific software—ADMET Predictor®, GastroPlus®, MonolixSuite™, DILIsym®, Thales™, and more—forms a connected foundation across the drug lifecycle. These are trusted, validated engines used by industry and regulators worldwide. 

    But their true value is realized through the people who apply them. 

    Our Services team work within this integrated ecosystem every day. They don’t just run models. They design workflows, interpret results, and guide strategy—ensuring each insight is translated into a decision that moves your program forward.

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