How to use COSMOPharm Online

Use COSMOPharm online for experimental drug–polymer equilibrium solubility screening.

Estimate crystalline-drug saturation in dry PVA or PVP K12/K30 from molecular structure and supplied fusion properties. This experimental implementation uses newly generated profiles; its polymer accuracy remains limited, particularly for paracetamol–PVP K12.

How COSMOPharm Works

For an illustrated overview of the approach, validation results, and limitations, read Meet COSMOPharm: A Molecular Head Start for Drug–Polymer Formulation.

Submit exactly one neutral drug, then replace the example melting point and fusion enthalpy with properties of that drug's crystal form. Choose the polymer and a temperature range below the melting point. Molecular weight zero selects the nominal grade value. A positive override changes replicated chain length and extensive volumes at fixed specific volumes; it does not characterize polydispersity, moisture, hydrolysis or lot differences. Supplied molecular coordinates are regenerated.

Advanced Options selects Staverman–Guggenheim or Free Volume and optional fusion heat-capacity corrections. Free Volume additionally requires the drug's total molar volume at 298 K and a smaller hard-core molar volume. The correction assumes ΔCp(T)=A+B×T; zero coefficients neglect it.

solubility.csv reports candidate drug mass fractions and weight-percent loadings across temperature, plus numerical status. Multiple roots, absent roots, or failed residual/stability checks leave the predicted loading blank. The liquid stability check samples a finite composition grid and does not solve complete liquid–liquid equilibrium. No confidence interval is established.

Validation covered only four drug–polymer systems (22 measurements). Free Volume mean absolute loading errors were approximately 6.0 percentage points for ibuprofen–PVA, 4.4 for ibuprofen–PVP K12, 23.9 for paracetamol–PVP K12, and 5.5 for paracetamol–PVP K30. This does not validate other drugs or grades. Predictions do not establish shelf life, ASD stability, crystallization kinetics, or manufacturing suitability.

COSMOPharm and the profile-generation code are MIT-licensed; PySCF is Apache-2.0 and MOPAC is Apache-2.0. Profile parameters are credited to Tae Hyun Kim, DOI:10.5281/zenodo.20672192, under CC-BY-4.0 (https://creativecommons.org/licenses/by/4.0/), used without modification. Generated polymer surfaces are NeuroSnap's own; restricted Gaussian/UD/VT libraries are excluded.

What is Neurosnap?

Neurosnap is the leading platform for bioinformatics and computational science focused on expanding access to powerful modeling and simulation tools. Because many state-of-the-art machine learning systems remain complex to install, configure, and scale, Neurosnap offers a clean, browser-based workspace that removes the burden of infrastructure management, dependency conflicts, and command-line tooling.

Built for biologists, chemists, and cross-disciplinary scientists, the platform enables advanced computational workflows without requiring expertise in software engineering or cloud architecture. Researchers can launch analyses through an intuitive interface, connect programmatically through a comprehensive API, and rely on automated resource management to scale workloads efficiently. By taking care of the underlying compute and operational complexity, Neurosnap allows teams to devote their energy to scientific progress and faster iteration. Security and data protection remain foundational principles, with clear safeguards outlined in our Terms of Use and Privacy Policy to ensure your work stays protected.

Advancing Discovery with COSMOPharm on Neurosnap

Using COSMOPharm on Neurosnap could drastically accelerate experimental drug–polymer solubility screening.

Specialized molecule input and curated homopolymer choices.
Temperature curves with numerical status.
Explicit crystal-property and validation assumptions.

How to Use COSMOPharm on Neurosnap

To harness the capabilities of COSMOPharm, researchers can follow this streamlined workflow within Neurosnap:

Access Neurosnap: Start by logging in to the Neurosnap website.
Select Tool: From the list of available tools, choose COSMOPharm.
Provide Inputs: Provide all the inputs specified within the submission panel and optionally configure the tool as desired.
Run Tool: Submit the COSMOPharm job and Neurosnap will execute it in the cloud, automatically notifying you as soon as your results are ready.
Review Output: Explore your results through rich visualizations, including figures, plots, and interactive views designed to help you analyze findings with clarity and confidence.

Citations

Please cite the original work when using COSMOPharm in publications or research outputs.

https://doi.org/10.1021/acs.molpharmaceut.4c00342

https://doi.org/10.5281/zenodo.20672192

Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/

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