March 7, 2023

Lavo Life Sciences Crystal Structure Predictor

AI-powered crystal structure prediction for small molecule drugs.

Best for:

  • Pharmaceutical R&D
  • Chemists
  • Drug Development Teams

Use cases:

  • Crystal Structure Prediction
  • Solid-state Formulation Optimization
  • Novel Polymorph Discovery

Users like:

  • Research and Development
  • Formulation Science
  • Computational Chemistry

What is Lavo Life Sciences Crystal Structure Predictor?

Quick Introduction

Lavo Life Sciences’ Crystal Structure Predictor is a groundbreaking tool aimed at accelerating drug development by leveraging AI and computational chemistry. It’s meticulously designed for pharmaceutical teams, chemists, and engineers who are deeply invested in small molecule drug development. With its AI-powered algorithms, the tool forecasts accurate crystal structures, thereby facilitating optimization of solid-state formulations, identifying novel polymorphs, and mitigating late-stage drug development risks. I discovered Lavo Life Sciences while searching for innovative ways to streamline our R&D pipeline and optimize our drug formulations. The goal was simple – reduce turnaround time for crystal identification and minimize unexpected variability. This tool promised everything and more, integrating advanced AI with deep domain expertise in computational chemistry.

Pros and Cons


  1. Accuracy: High precision in predicting crystal structures, reducing the likelihood of unforeseen complications.
  2. Efficiency: Accelerates the overall drug development process, significantly cutting down on turnaround time.
  3. Novel Polymorph Discovery: Aids in uncovering new polymorphic forms that could have superior properties.


  1. Cost: The tool can be quite expensive, making it less accessible for smaller pharmaceutical companies.
  2. Learning Curve: Integrating such an advanced tool requires initial time and effort for team training.
  3. Compatibility: Limited to specific software and platforms, reducing its flexibility across diverse workflows.


  • Rapid and accurate crystal structure prediction.
  • Optimization of drug formulations.
  • Discovery of novel polymorphic structures.

Features and Functionality

  • AI-Powered Predictions: Utilizes advanced AI algorithms for precise and rapid crystal structure forecasting. This feature is the backbone of the tool, offering unparalleled accuracy and speed.
  • Polymorph Discovery: Facilitates the identification of novel polymorphs, which can lead to improved drug properties and patent opportunities.
  • Optimization Tools: Built-in functionalities for optimizing solid-state formulations to bolster stability and manufacturability of drug candidates.
  • Turnaround Reduction: Streamlines the prediction process, drastically cutting down the time required for crystal form identification.
  • Risk Minimization: By accurately predicting crystal structures, the tool helps in minimizing developmental risks associated with unexpected crystal forms.

Integration and Compatibility

Lavo Life Sciences Crystal Structure Predictor primarily integrates with advanced computational chemistry software such as Gaussian and Schrödinger. It also supports various data formats commonly used in pharmaceutical research. While it shows exceptional performance within its compatible environments, it lacks broader compatibility with general chemistry toolsets, positioning it as a specialized, standalone solution for drug development.

Benefits and Advantages

  • Time-Saving: Reduces the crystal form identification process from weeks to days.
  • Risk Reduction: Minimizes the potential for unexpected crystal forms derailing development stages.
  • Discovery Potential: Identification of new, beneficial polymorphic forms.
  • Optimization: Enhances the stability and manufacturability of drug formulations.
  • Improved Decision-Making: Data-driven insights lead to better strategic decisions in R&D.

Pricing and Licensing

Lavo Life Sciences offers a subscription-based pricing model with customized tiers depending on the organization’s size and requirements. While there are no fixed pricing details available on their website, it is crucial to contact their sales team for tailored pricing plans.

Do you use Lavo Life Sciences Crystal Structure Predictor?

There is also a free trial available, allowing potential users to gauge the tool’s effectiveness before committing to a purchase.

Support and Resources

Lavo Life Sciences provides extensive support, including customer service, comprehensive documentation, and a community forum. They also offer training sessions to help teams familiarize themselves with the tool’s capabilities and functionalities. Users can access a wealth of resources through their online knowledge base and regular web seminars.

Lavo Life Sciences Crystal Structure Predictor as an alternative to Schrödinger’s Crystal Structure Module

Compared to Schrödinger’s module, Lavo Life Sciences stands out with its faster prediction times and lower risk of unexpected results. Schrödinger offers a broader range of functionalities for general chemistry, but Lavo Life Sciences is laser-focused on small molecule crystal structures, providing deeper insights and more significant advantages in this niche.

Alternatives to Lavo Life Sciences Crystal Structure Predictor

  1. Schrödinger’s Crystal Structure Module: Ideal for users looking for a broader suite of chemistry tools. Its comprehensive features can be beneficial, although it might not offer Lavo’s specific predictive accuracy for small molecules.
  2. Materials Studio by BIOVIA: Suitable for those who require extensive materials modeling apart from drug development. Integrated within a larger suite of solutions, it offers great flexibility if multitasking across different projects is required.
  3. Gaussian Software: Excellent for comprehensive computational chemistry but lacks specialized tools for exclusive crystal structure prediction.


Lavo Life Sciences Crystal Structure Predictor emerges as a highly specialized tool, tailored to meet the demanding needs of pharmaceutical R&D teams. By providing precise, rapid, and reliable crystal structure predictions, it significantly accelerates the drug development process. Its powerful AI capabilities, coupled with unparalleled efficiency in novel polymorph discovery, make it an indispensable asset for optimizing drug formulations and minimizing development risks. While it may require an investment both financially and in terms of training, the benefits it offers make it a worthwhile consideration for serious pharmaceutical enterprises. Whether it’s de-risking your development pipeline or discovering innovative polymorphic forms, Lavo Life Sciences equips you with the tools you need to stay ahead in the competitive world of drug development.

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