Use Case

Lead Optimization

The Problem

Drug discovery project leads and contributors need to come up with superior designs ready for IND filing (w.r.t. unique IP, potency, ADME/T). This is hard to achieve , as the process is highly individualized for every project. This is important , as this is the final stage before IND filing and is often the stage in which projects are killed.

The Solution

Examol is a discovery engine that provides computational chemistry teams with advanced data mgmt., workflow automation, and easy access to cutting edge methods. Our approach can adapt to any problem in lead optimization, enables efficient and easy to build workflows integrating across methods, and intelligently tracks your computational experiments and chemical IP from inception to patent.

Adapt to Any Problem in Lead Optimization

Method Accessibility

Examol’s growing software catalog makes using new methods as easy as the click of a button. No more Dockerfiles, no more fixing buggy code on Github.

Cutting Edge Physics and AI

Lead optimization is often a challenge in understanding the how and why of your designs impact on the biology, but the latest innovations in AI and enhanced sampling can overcome this. Integration with Examol is no roadblock, as you can install them with few clicks.


It can be challenging to know which methods to apply to a problem. Our platform aims to provide AI assistants to suggest methods and parameters for a wide variety of problems.

Efficient Self-Service Workflow Orchestration

Compute Orchestration

Acquiring software is only the first step, you also need to run it, which should be as efficiently as possible and infinitely scalable. Lead optimization methods such as MD and Free-Energy calculations can be expensive. Examol provides scalability and cost-optimization without needing to be a cloud or HPC expert.


A design project must maintain constant forward progress around the clock. Examol enables automation to complete workflows so you can focus on improving results, rather than manually running jobs.

Self-Service Platform

Methods developed internally should be accessible to anyone testing a hypothesis. Examol provides an easy to use interface with zero learning curve and no installation.

Track your Computational Experiments and Chemical IP

Experiment Tracking

Running lots of calculations is great, but it soon becomes difficult to keep track of what was done when, what the results were, and what the parameters were. Examol provides an integrated data platform that automatically tracks computational results and links them to your designs.

IP Provenance

A constant concern for filing patents, INDs, and funding, is to show that your designs are unique. Examol tracks design origins and biophysical function, which can make or break your lead optimization project.


Data is useless if it isn’t used. The Examol platform web UI and REST API to the design database make integrating to your organization-wide data strategy simple.