General

Schrödinger Suites Overview

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BioLuminate

Physics-Based Design: Predicting Binding Affinity, Catalytic Efficiency, and Cellular Activity using BioLuminate

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Using the Arrangement of Coherent Charged and Hydrophobic Surface Regions to Predict Aggregation Propensities of Proteins

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Materials Science

Quantum Chemical Design and Virtual Screening for ALD Precursors

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Atomic-Scale Simulation for the Analysis and Optimization of Advanced Thermoset Composites

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FEP+

Free Energy Perturbation and Replica-Exchangewith Solute Tempering (FEP/ REST) – Relative Binding-Energy Estimates Made Routine and Reliable

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Computationally-Driven Drug Discovery in Structure-Enabled Programs: Free-Energy Calculations

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Predicting the Effect of Amino Acid Point Mutations on Protein Stability – Large Scale Validation of Rigorous Free Energy Calculations

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Prospective Applications of Structure-Based Drug Design Methods: Comparing to Intuition and Other Typical Scoring Methods

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Phase

Evaluation of the Virtual Screening Performance and Core-Hopping Potential of Common Pharmacophore Hypotheses Derived from Phase’s Novel Pharmacophore Feature-Based Shape Alignment

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AutoQSAR

Democratizing the Creation and Application of Machine Learning Models with AutoQSAR

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WaterMap

The Role of Waters in Molecular Recognition

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