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Optibrium adds augmented intelligence for compound design to its StarDrop small molecule drug discovery software

Optibrium

New Inspyra module combines chemists’ expertise with exploratory capabilities of automated compound

1 Mar 2022
Dora Wells
Clinical Content Editor

Industry news

Optibrium Ltd, a leading developer of software for drug discovery, has announced the release of the latest version of StarDrop™, its comprehensive software platform for small molecule design, optimization, and data analysis. More than 160 organizations currently use StarDrop, including many of the world’s leading pharmaceutical companies. The new release introduces Inspyra™, a module that dynamically learns from chemists’ expert knowledge and feedback to guide automated compound design methods, creating a powerful ‘augmented intelligence’ to accelerate the discovery of high-quality drug candidates.

The impact of ‘generative chemistry’ algorithms for automated compound design is often limited in practice by a lack of alignment with chemists’ existing workflows and know-how, resulting in irrelevant compound suggestions. StarDrop’s new Inspyra module addresses this limitation by combining exploratory capabilities of automated compound design with chemists’ expertise, helping to focus on the most relevant chemistry spaces and suggest optimization strategies with the highest potential for project success.

Inspyra has been developed in collaboration with global pharmaceutical companies and has already been applied successfully across several hit-to-lead and lead optimization projects. The module leverages StarDrop’s predictive modeling and data visualization capabilities, multi-parameter optimization, and 2D and 3D structure-activity-relationship (SAR) analysis, delivering a comprehensive solution for small molecule optimization that reduces cost and time while increasing the chance of successful drug discovery.

Dr. Peter Hunt, Director of Computational Chemistry at Optibrium, said: “Having led groups at Novartis and MSD, access to an intuitive tool like the new Inspyra module for StarDrop would have been invaluable. While I am a firm believer in the benefits of automated compound idea generation, time and time again, colleagues were frustrated looking at compound suggestions that were not relevant to them for one reason or another. Inspyra is the first approach to address this challenge, and we are proud to release this new StarDrop version with unprecedented automated compound design support.”

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StarDrop 5 - Drug Discovery Software

Optibrium

StarDrop is a suite of software that helps you to deliver optimally balanced, effective drugs - fast StarDrop works by evaluating complex data, which is often uncertain because of experimental variability or predictive error. In scoring this data, it brings confidence and intuitive simplicity to decision-making: guiding and validating the direction you take and which compounds you prioritise. Its instantly interactive tools then enable you to efficiently explore ways to further improve your chosen chemistries.Highly visual and easy-to-use, StarDrop also works with your existing IT systems to integrate a multiplicity of data sources. The latest release, version 5.5, comes with extensive data visualisation tools, which now include interactive 3D scatter and chemical space plots.StarDrop's modules include predictive ADME models, P450 metabolism prediction, automatic model building, application of 3D SAR based on Cresset's Field technology, knowledge based toxicity prediction through Derek Nexus while the Nova module can be used for automatically generating new compound ideas in parrallel with the BIOSTER database.StarDrop 5 - Drug Discovery Software Features: Probabilistic Scoring Chemical space Glowing Molecule Data visualisation R-group analysis StarDrop 5 Optional Modules: ADME QSAR Auto-Modeller Nova BIOSTER P450 torch3D Derek Nexus MPO Explorer

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Combinatorial ChemistryCombinatorial chemistry, also known as combichem, is a technique used in drug discovery to create libraries of structurally related compounds. A library is generated by synthesis with a chemical reactor system or by computer-based modeling of compound combinations. When undertaking combinatorial chemistry consider reagents, buffers, resins and standards.Assay AssemblyAssay Assembly is technique used in drug discovery to develop assays to test the cytotoxicity, genotoxicity, or other activities of a compound on a cell. Assay assembly requires chip assembly, a delivery system and a detection and analysis method. Beneficial features of assay kits or automated systems include high-throughput, high speed and sensitivity and low signal to noise ratio.Biopharmaceutical AdvancesBiopharmaceutical advances follow the development of pharmaceuticals derived from biotechnology, also known as biotechnology medicines. Biopharmaceuticals may be produced from cell lines, plants, or microbial cells. Important considerations of biopharmaceutical use include application, cost, production process and purification.Software PlatformsSoftware platforms are useful for various stages of laboratory experiments from data collection to data storage and processing. For instance lab software is available for system control, data management, data analysis and qualification / validation.Discovery SoftwareComputational techniques used in both the chemistry and biology aspects of drug discovery, for data acquisition, processing and storage. Software is used for analysis of pathways, target identification, genomics, proteomics, modelling, lead identification, compound analysis and drug modelling among many others. Development SoftwareComputational techniques used in both the chemistry and biology aspects of drug development, for data acquisition, data analysis, processing and storage. Software is used for analysis of ADME results, toxicology, clinical trials and regulatory processes. AutomationAutomation in laboratories and manufacturing processes enhances efficiency, precision, and scalability by reducing the need for manual intervention. It plays a critical role in improving productivity, minimizing human error, and accelerating workflows in fields like diagnostics, drug development, and industrial testing. Automation technologies include robotic systems, automated liquid handlers, and process control systems that streamline complex tasks and ensure consistent, reproducible results. Explore our peer-reviewed product directory to discover the best automation solutions, compare options, read user reviews, and get prices directly from manufacturers.Molecular DesignSoftware SolutionDrug DiscoveryDrug discovery is the process of identifying potential new medications, involving stages such as target identification, compound screening, and preclinical development. It relies on cutting-edge technologies like high-throughput screening, artificial intelligence, and molecular modeling to accelerate the identification of drug candidates. Drug discovery plays a pivotal role in developing new therapies for diseases ranging from cancer to rare genetic disorders. Browse our peer-reviewed product directory to find the latest drug discovery technologies, compare options, check customer feedback, and get pricing directly from manufacturers.PharmaceuticalsPharmaceuticals are medicinal drugs used in healthcare to diagnose, prevent, cure and treat illnesses. Pharmaceuticals that are excreted after use appear in wastewater and can have detrimental effects on the environment.

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