From Data to Direction

At X-Chem, computational sciences are embedded at the core of drug discovery. Our team works hand-in-hand with medicinal chemists to translate complex datasets into clear, design-ready insights. Whether starting from DEL output, crystal structures, or SAR maps, we drive informed decision-making across every phase of discovery.

Intelligence: Designed in from the Start

The scale of DEL science provides a massive advantage, but only if you can harness it. Our proprietary modeling workflows turn millions of data points into practical tools for design and decision-making.

We use the complete dataset—both positive and negative data—to build predictive models, structure and ligand-based hypotheses, and queryable data sources. Every decision, starting with the screen analysis, informs the next move, and every new piece of data updates the whole knowledge system.

Smarter Tools for Real-Time Progress

Ligand- and structure-based modeling
  • Generate pharmacophores from entire DEL screens, including positive and negative space
  • Combining cutting-edge computational methods across a wide variety of leading R&D areas, including docking, pharmacophore modeling, molecular dynamics simulations, Quantum Chemistry, FEP, solvent mapping, ensemble sampling, to triage hits and drive lead optimization
  • Flexibly integrate structure and ligand data into real-time partner strategy sessions
Chemomic-scale Informatics
  • Making DEL screen output datasets queryable and accessible to whole teams
  • Explore chemical space beyond the existing library to uncover new hit opportunities
Machine Learning and Predictive Modeling
  • Use proprietary ML tools to prioritize families and analogs
  • Combine DEL-trained algorithms with physics-based models
  • Utilize massive matched molecular pair analysis from DEL screen outputs to guide design choices
Collaborative Design and Optimization
  • Co-design compounds with medicinal chemistry and modeling teams
  • Prioritize compounds based on predicted properties and synthesis ease
  • Support design cycles with weekly dashboard updates and expert input

Why It Works

X-Chem’s computational models are built by a seasoned team of scientists with deep expertise across discovery, design, and data science. Trained on proprietary internal data, these models have demonstrated accuracy across a wide range of targets. They power every stage of our chemomics-based platform, transforming data into a strategic asset and driving earlier clarity, faster progress, and stronger outcomes.

What Partners Experience

Our collaborators don’t just gain access to tools. They gain a strategic partner. From day one, our computational scientists work alongside your team, translating data into confident next steps and helping you stay ahead of complexity.

You can expect:

  • Clear decision points grounded in SAR and modeling
  • Transparent reasoning behind every design recommendation
  • A collaborative environment shaped by real-time input
  • Ongoing insight that adjusts as your priorities evolve
Who Benefits From Our Approach
  • Teams working with limited or low-resolution structural data
  • Programs with ambiguous SAR or structurally complex targets
  • Discovery efforts requiring speed without sacrificing scientific rigor
  • Researchers exploring allosteric sites or other non-classical binding pockets
  • Partners seeking to complement internal capabilities with AI-guided compound design and insight-rich datasets

A World-Class Computational Chemistry Team

Behind these models is a world-class computational chemistry team whose innovations have shaped modern drug discovery. Collectively, their work has contributed to 15 drugs in the clinic, from first-in-class breakthroughs to advanced-stage candidates. They have authored foundational methodologies, earned dozens of patents, and published extensively across top journals. With experience spanning leading biotech and pharmaceutical organizations, they bring the creativity, technical rigor, and problem-solving mindset needed to solve the toughest discovery challenges.

Where Data Becomes Direction

When modeling, chemistry and screening operate as one to front-load your project with years’ worth of SAR, discovery takes a different shape. Our data-driven workflows uncover what others miss and accelerate what matters. It’s not just about interpreting DEL for hits. It’s about unlocking its full target-based knowledge to guide every decision that follows.

At X-Chem, computational sciences are embedded at the core of drug discovery. Our team works hand-in-hand with medicinal chemists to translate complex datasets into clear, design-ready insights. Whether starting from DEL screen outputs, crystal structures, or SAR maps, we drive informed decision-making across every phase of discovery.

Want to see the science in action? Reach out and let’s walk through a use case.