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BIOVIA is a software offered by Dassault Systèmes that provides scientific informatics and laboratory management solutions to support research and development processes in industries such as life sciences, chemicals, and materials. The software enables users to manage data, laboratory workflows, and experimental processes, integrating disparate information sources and facilitating collaboration across teams. BIOVIA supports tasks including data analysis, modeling, simulation, and regulatory compliance, helping organizations to streamline laboratory operations, increase efficiency, and reduce errors by digitizing manual processes. The software is intended to address business challenges related to managing complex scientific data and ensuring consistency and traceability throughout the product development lifecycle.
LiveDesign is a software developed by Schrödinger that facilitates collaborative drug discovery and molecular design activities. The software integrates chemical, biological, and computational data, offering tools for visualization, analysis, and decision-making in the context of drug design and optimization. It allows multiple users to interact in real-time, enabling secure sharing of research data and project information across different teams. LiveDesign provides features for tracking compound progress, annotating design ideas, managing chemical libraries, and supporting structure-based design. The software aims to streamline workflows for scientists by centralizing relevant information and computational results, thereby addressing the challenge of coordinating complex drug discovery projects within interdisciplinary teams.
Maestro is a software developed by Schrödinger that provides a unified interface for molecular modeling and simulation tasks in computational chemistry and drug discovery. The software supports molecular visualization, structure building, and analysis of chemical properties. It facilitates tasks such as ligand preparation, protein modeling, and structure-based drug design by offering tools for molecular docking, virtual screening, and molecular dynamics simulations. Maestro enables researchers to explore molecular interactions, optimize compounds, and predict properties to advance scientific research in pharmaceutical and biotechnology sectors. The software is designed to handle complex data and offers integration with other scientific computing modules to streamline workflows and decision making in molecular research.
PlayMolecule is a software designed to facilitate molecular modeling and computational drug discovery workflows. The software offers tools for tasks such as molecular dynamics simulations, structure-based drug design, and ligand binding predictions. It provides a platform for running complex simulations with the aim of streamlining the process of identifying and optimizing potential drug candidates. PlayMolecule integrates various computational chemistry algorithms to support processes like protein-ligand docking, molecular property calculations, and visualization of molecular interactions. By automating and simplifying these scientific tasks, the software addresses challenges faced by researchers in efficiently managing computational experiments and analyzing large sets of molecular data.
QC Ware Promethium is a software that provides tools for developing and running quantum computing algorithms and workflows. The software assists users in solving complex computational problems by offering functionalities for quantum circuit design, simulation, and algorithm optimization. It enables integration with various quantum hardware and simulators, allowing users to evaluate and execute quantum and classical hybrid workloads. Promethium is used for tasks such as optimization, machine learning, and simulation, addressing challenges in industries that require handling large-scale data and computational tasks. The software aims to facilitate research and application development in quantum computing for enterprise and academic use.
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Features of Molecular Modeling and Simulation Software
Updated December 2025
Mandatory Features:
Scalability and HPC Support: The capacity to leverage high-performance computing (HPC) and cloud resources to scale computational power, enabling the handling of large datasets and complex simulations
Quantum Chemistry Calculations: The capacity to perform high-accuracy electronic structure analysis (e.g., using Density Functional Theory [DFT]), which is essential for understanding the properties of inorganic, solid-state and reactive materials
Predictive Modeling: Core functionality to predict molecular properties and outcomes, such as a molecule’s toxicity, binding to a target or its mechanical, thermal, electronic and optical properties
Physics-Based Modeling: Inclusion of fundamental force fields and an energy minimization capability to perform molecular mechanics calculations and adjust a molecule’s atoms to its most stable, lowest-energy arrangement
Molecular structure handling: The ability to build, modify and display 2D/3D molecular structures, alongside comprehensive tools for visualizing and interpreting simulation and calculation results
File I/O & API access: Supports importing/exporting common molecular data formats and enables seamless integration with external public databases via API for enhanced data access and workflow automation
What is Molecular Modeling and Simulation Software?
Gartner defines molecular modeling software as advanced computational platforms used by scientific R&D organizations to accelerate research and development in industries, such as biopharma, materials science and chemical engineering. These platforms utilize predictive and generative AI, physics-based methods, and even quantum computation for tasks such as molecular design, property prediction, reaction mechanism prediction, inverse design and simulation, with a specific focus on atomic and molecular interactions. Increasingly delivered as cloud-native software-as-a-service (SaaS) solutions with hybrid deployment options, they enable high-fidelity simulations and data-driven insights, reducing R&D costs and time to market.
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