Know your polymorph risk - the earlier, the better
Unexpected polymorphs are one of the most disruptive risks in pharmaceutical development. Biosimulytics uses computational crystal structure prediction to map your molecule's solid-form landscape early, so development teams can make better decisions at every stage.
Polymorph surprises cost more than time
A candidate drug molecule can crystallize in multiple forms with different stability, solubility and manufacturing properties. Discovering an unexpected form late can trigger additional development work, regulatory complexity and costly delays.
Experimental screening remains essential, but unless you want to run endless experiments over a very long period of time, then your chances of missing relevant polymorphs through experimentation alone remain high. Computational crystal structure prediction (CSP) enhances experimental efforts by providing an earlier view of competing forms, the risks they may pose and helps to narrow the targets for much more focused lab work.
Experimental screening has real limits
Experimental screening is essential but each screening explores only a finite set of crystallization conditions. It shows which forms have been found under the conditions tested, but cannot guarantee that the relevant polymorphs for the target molecule have been found. It requires significant material, time and money to keep running experiments with no map to guide you on where to focus or when to stop.
Limited early visibility
Comprehensive experimental screening can be difficult when material, time and budget are limited in early drug development stages.
Inherently finite
Only a subset of possible crystallization conditions can be explored experimentally. Relevant forms may remain undiscovered, only to appear late on and risk derailing the whole program.
Limited foresight
Experiments reveal forms accessible under the conditions tested, but cannot guarantee which competing forms may emerge as conditions change.
Resource intensive
Broad screening and solid-state characterization can require substantial material and lab time, both of which are scarce resources especially in early stage development.
Get a predictive map of the forms that could matter
BiosimX uses physics-based crystal structure prediction (CSP) to explore and rank plausible competing crystal forms from the basic 2D chemical structure of your molecule. Understanding potential form risks earlier can guide experimental screening, formulation and IP decisions when moving from Drug Substance to Drug Product.
Earlier insight
Identify potential competing form risks from Late Lead Optimization onwards.
Targeted screening
Use computational insights to focus experiments on the forms and conditions which are most worth investigating.
Better decisions
Bring in silico data about your solid-state risks into your decision gates for formulation and development pathways to make the most informed decisions for your program.
Start with a Fast CSP
Fast CSP is a rapid early-stage polymorph risk assessment for teams that need solid-state insight without a large upfront commitment. Using the BiosimX suite, we can generate a focused view of plausible competing crystal forms from your molecular structure and deliver an initial risk assessment within days.
Minimal input
Get an early view of competing form risk from just the basic 2D chemical structure of your molecule.
Rapid turnaround
BiosimX screens for plausible competing polymorphs and delivers an early view of form risk in days.
Actionable outputs
A clear assessment of competing form risk, with recommended next steps for further computational and/or experimental work.
Where in your programme does it apply?
Solid-form risk spans the full development lifecycle. Biosimulytics supports teams at the moments where computational insight changes outcomes.
Early-Stage Polymorph Mapping
Get an early view of competing form risk from just the basic 2D chemical structure of your molecule.
Formulation and form selection
Understand competing form stability and accessibility to support formulation and solid-state selection.
Manufacturing and IP strategy
Assess solid-state risks relevant to scale-up and strengthen your decisions around manufacturing and IP strategy.
A team built to solve this problem
Biosimulytics is an award-winning spinout from University College Dublin, founded in 2019. Our multidisciplinary team combines deep expertise in computational chemistry, crystal engineering, quantum physics, and pharmaceutical development, working with pharma and biotech clients, CROs, CDMOs, and technology partners worldwide.
Core team
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Ready to assess your molecule's polymorph landscape?
Whether you want a rapid Fast CSP screening or a conversation about your program, we are happy to talk. No commitment required.
