シュレーディンガー List of Products and Services

Do you have any of the following concerns in materials informatics? Schrödinger's LiveDesign solves these issues and accelerates MI, from data recording, completion, automation of machine learning, to sharing analytical methods and results. 【Concern 1】 Data quality issues: Formats and terminology are inconsistent ➡ We register data in a unified language in the same spreadsheet. 【Concern 2】 Data quantity issues: The data is full of missing values ➡ We complete the data using physical chemistry calculations and machine learning. 【Concern 3】 Undemocratic AI, machine learning, and analytical methods: Not knowing where to start ➡ We automatically generate suitable machine learning models while accumulating data, creating high-precision models without relying on computational chemists. 【Concern 4】 Internal sharing issues: A good predictive model has been created, but there is no mechanism to deploy it internally ➡ Analytical methods and results can be shared within a group via a web interface. *For more details, please feel free to contact us.

Do you have any of the following concerns in materials informatics? Schrödinger's LiveDesign solves these issues and accelerates MI, from data recording, completion, automation of machine learning, to sharing analytical methods and results. 【Concern 1】 Data quality issues: Formats and terminology are inconsistent ➡ We register data in a unified language on the same spreadsheet. 【Concern 2】 Data quantity issues: The data is full of missing values ➡ We complete the data using physical chemistry calculations and machine learning. 【Concern 3】 Undemocratic AI, machine learning, and analytical methods: Not knowing where to start ➡ We automatically generate suitable machine learning models while accumulating data, creating high-precision models without relying on computational chemists. 【Concern 4】 Internal sharing issues: A good predictive model has been created, but there is no system to deploy it internally ➡ Analytical methods and results can be shared within a group via a web interface. *For more details, please feel free to contact us.

To create the desired molecules within limited time and resources, it is necessary to utilize not only design based on the experience of craftsmen but also data-driven idea generation using computational chemistry. LiveDesign provides a cloud-based digital space where all project team members can work simultaneously. By generalizing the digital design process to be accessible to everyone while leveraging design strategies in medicinal chemistry, cheminformatics, computational chemistry workflows, virtual design, and predictive methods, we enhance the productivity of the design cycle. It also enables access to existing data, allowing everything to be executed through a single interface. By utilizing calculations and predictions before synthesis, it becomes possible to design compounds with a high probability of success. 【Three Benefits】 - Bridge the gap between real data and virtual data - Shorten the design cycle - Centralize collaboration and decision-making *For more details, please feel free to contact us.

We will introduce the features of Schrödinger's Materials Science Solutions (MSS) in an easy-to-understand manner. 【Product Features】 ■ Molecular design using quantum calculations ■ Prediction of liquid and polymer physical properties ■ Crystals, surfaces, and interfaces: First-principles calculations for periodic systems, chemical reactions on electrodes and catalysts, and a wide range of applications to semiconductors/molecular crystals/MOFs ■ Statistical analysis and machine learning ■ Flexible and powerful GUI/CUI user interface *For more details, please feel free to contact us.

Our Materials Science Suite is capable of addressing a wide range of materials research fields. ■ Property predictions through Density Functional Theory (DFT) calculations and first-principles calculations for periodic systems HOMO/LUMO/pKa/solvent effects/IR/Raman/UV-vis/VCD/NMR/oxidation-reduction potential/triplet excited state energy/TADF S1-Tx gap/fluorescence/phosphorescence/vibrational calculations/structure optimization/transition state calculations/reaction pathway analysis/adsorption energy/bond dissociation energy/electron and hole mobility/reorientation (rearrangement, reconfiguration) energy ■ Property predictions using Molecular Mechanics (MM) methods, Molecular Dynamics (MD) methods, and coarse-grained MD Density/conformation analysis/crosslinked structures/Young's modulus/viscosity/surface tension/glass transition temperature (Tg)/molecular diffusion/thermal expansion/crystal morphology/swelling/stress-strain curves/solubility parameters Methods usable in machine learning Generation of various descriptors and fingerprints/Partial Least Squares (PLS) regression/multiple linear regression (MLR)/Principal Component Regression (PCR)/Kernel PLS/Bayesian classification/Recursive Partitioning (RP) analysis/Self-Organizing Maps/Tg, dielectric constant, boiling point, vapor pressure prediction models/genetic algorithms/active learning

Schrödinger provides a software platform for innovation in the development of diverse materials, including polymer materials, organic electronics, catalysis and reactivity, thin film processes, energy recovery and storage, pharmaceutical formulations, consumer goods, metals, alloys, and ceramics. By exploring vast compound spaces and predicting molecular properties with high precision, it supports the rapid design of new materials and enhances cost efficiency. This document provides an overview of the platform for materials development. *For more details, please feel free to contact us.*

Schrödinger's advanced physics-based modeling and AI/machine learning software supports the development of a wide range of materials, including polymer materials, batteries, semiconductors, organic electronics, catalysts, pharmaceutical formulations, cosmetics, metals, alloys, and ceramics.

We offer a wide range of modeling services to accelerate and support your projects at each stage of the drug discovery process. - You can leverage Schrödinger's latest technology on a large scale. - You can utilize the expertise of our computational chemistry specialist team. - This includes all licenses, computational environments, and service hours. ■ Target Functionalization Services We unlock the potential of programs to enable structure-based rigorous drug design. ■ Hit Discovery Services Using the latest virtual screening technologies, we quickly identify a more diverse range of hit compounds. ■ De Novo Design Services We rapidly generate and prioritize novel design ideas that meet project-specific conditions. ■ Structure-Based ADMET Services Through structure-based design, we more efficiently reduce risks related to ADMET. ■ Crystal Structure Prediction Services By identifying the most stable polymorph at room temperature, we reduce risks associated with solid form selection.

We support drug discovery programs by leveraging Schrödinger's unique technology and expertise. By utilizing our experts along with the latest large-scale virtual screening and rigorous scoring techniques, we lead hit discovery to success. ■ Maximize the use of Schrödinger's hit discovery capabilities There is no need for initial investments in licenses or hardware. All computational resources, licenses, and working time necessary for cutting-edge hit discovery are included in the service. ■ Acquire a greater number of high-quality hit compounds with our unique scoring technology ■ Maximize novelty and diversity through screening billions of compounds ■ Enable FEP+ execution from structural information at any level Whether starting from template-based homology models, AlphaFold models, incomplete cryo-EM structures, or experimental X-ray structures, we provide the scientific insights and computational resources needed to address your unique projects. *For more details, please refer to the catalog.

Save time and resources—leave the preparation of target protein-ligand systems for structure-based drug discovery to us. Whether starting from X-ray structures, cryo-EM structures, AlphaFold predicted structures, or homology models, Schrödinger's scientists will utilize their unique technologies and expertise to optimize and validate protein-ligand complexes for highly accurate structure-based design. ■ Create designable structures that are on-target or off-target ■ Complement your unique insights on targets with our computational chemistry Schrödinger provides extensive expertise gained from addressing challenging targets in structure-based drug discovery using FEP+. ■ We can accommodate starting from template-based homology models, AlphaFold models, incomplete cryo-EM structures, or experimental X-ray structures. *All computational resources, licenses, and working hours necessary for comprehensive evaluation of target proteins and the construction of accurate structural models are included in the service. *For more details, please refer to the catalog.

- Maximize the use of Schrödinger technology: The service includes all necessary computational resources, licenses, and working hours to conduct comprehensive simulations tailored to research and development needs. - Provide flexible and customizable solutions for project success: Your software, hardware, and computational resources are not required. During and after the project, you will receive knowledge transfer and training from our experts. We design and provide tools and solutions according to your objectives. - Complement your expertise with Schrödinger's specialized capabilities: After jointly defining the scope of deliverables, experts in materials applications and digital simulations will carry out the project.