Presentations
Prime
Designing Macrocycles with Schrödinger Tools
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WaterMap
The Role of Waters in Molecular Recognition
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FEP+
Prospective Applications of Structure-Based Drug Design Methods: Comparing to Intuition and Other Typical Scoring Methods
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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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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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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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