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At MODSIM Pharma, we specialize in Structure-Based Drug Design with our physics-based proprietary methods and molecular simulations to optimize Drug Discovery.

Born from groundbreaking research at Uppsala University, we integrate advanced algorithms with machine-learning/AI capabilities to help companies accelerate Hit Identification, Hit-to-Lead, and Lead Optimization.

Our products

Target Modelling

One-stop web interface for the 3D-modeling of G Protein-Coupled Receptors (GPCRs) and other membrane proteins

MD simulations

Optimized MD equilibration protocol for structural refinement of membrane proteins in their natural environment

FEP calculations

Automated workflows for high throughput free energy perturbation (FEP) simulations, adapted for ligand series or for protein mutations

Virtual reaction builder

Rapidly generate new synthesizable chemical space using a scaffold hopping approach, and enumeration of multicomponent reactions

What do we offer?

A unique platform

Physics-based approach to estimate ligand protein binding affinities.

Extensively tested

Benchmarked on all major industry standard datasets.

Fast and cost-efficient

Our MD engine, Q, works efficiently on modern hardware architecture.

Why MODSIM Pharma?

10x faster

by shrinking the simulation boundary to focus on specific areas

High accuracy

< 1 kcal/mol, typical of computationally demanding methods

(much) Cheaper

at a fraction of the cost as compared to existing alternatives

Flexible & Adaptive

allowing changes in key parameters for a personalized experience

Easy to implement

Modular APIs for integration into own software systems, used in the cloud or on PU/GPU clusters

Contact us to learn how we can accelerate your Drug Discovery journey