By Schrodinger
Design better quality drug candidates, faster Explore and triage vast chemical space with high precision in silico tools Identifying the best drug candidate — a novel molecule that optimizes key physicochemical properties while maintaining on-target potency and specificity — is the ultimate challenge of lead optimization programs. Schrödinger’s platform for molecular design empowers project teams to deploy a ‘predict-first’ approach to lead optimization challenges, dramatically expanding the pool of molecules that can be explored through highly interactive, fully in silico design cycles. Teams can confidently spend time and energy exploring new, unknown, and often more complex designs while sending only the top performing molecules for synthesis. Diverse solutions for chemical enumeration, property prediction, and team collaboration Create and explore project-relevant chemical space to fast-track ligand design Create and tailor your own chemical space using reaction or R-group based enumeration and advanced filtering capabilities Combine accurate physics-based simulations with the power of machine learning to efficiently explore vast chemical space Profile billions of virtual target-specific molecules with an intelligent, reaction-based enumeration, filtering and accurate FEP+ scoring workflow Drive ligand design by leveraging the thermodynamics of water interactions in active sites Discover new potency drivers by predicting the location and thermodynamic potential of hydration sites in the binding site Visualize hydration sites for an easy and intuitive method of interpreting SAR Design and collaborate in real-time with your colleagues — anytime, anywhere Share, revise, and test design ideas with team members using a single cloud-native platform, LiveDesign Capture decisions and hypotheses to improve collective SAR understanding and accelerate compound progression Build rich dashboards to analyze whole project data or individual molecules and quickly identify promising design opportunities in key property space Predict key properties to accelerate ligand optimization Free energy-based computational assay (FEP+): • Potency • Selectivity • Solubility Other physics-based predictions: • Membrane permeability • hERG inhibition • CYP inhibition / TDI • CYP induction (DDI) • Site of metabolism • Brain exposure
