Optimizing Drug Discovery through Computational Chemistry
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