Partners
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Chemaxon
Chemaxon is a leader in providing chemical software development platforms and desktop applications for the biotechnology and pharmaceutical industries. By focusing upon active interaction with users and core portability, Chemaxon creates leading edge cross platform solutions to power modern cheminformatics and chemical communication.
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Atomwise
Atomwise is revolutionizing how drugs are discovered with AI. They invented the use of deep learning for structure-based drug discovery, today developing a pipeline of small-molecule drug candidates advancing into preclinical studies. Their AtomNet® technology has been used to unlock more undruggable targets than any other AI drug discovery platform. They are tackling over 600 unique disease targets across 775 collaborations spanning more than 250 partners around the world. Their portfolio of joint ventures and partnerships with leading pharmaceutical, agrochemical, and emerging biotechnology companies represents a collective deal value approaching $7 billion. Atomwise has raised over $174 million from leading venture capital firms to advance our mission to make better medicines, faster.
Learn more at atomwise.com, or connect on Twitter and LinkedIn.
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OpenEye
OpenEye Scientific is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and technology and design services. Our scientific, physics-based approach to molecular design historically focused on molecular shape and electrostatic potential to inform and guide molecular discovery and optimization. OpenEye now has integrated its applications and toolkits into Orion,™ the only cloud-native, fully integrated molecular design platform. Combining unlimited computation and storage with powerful tools for data sharing, visualization and analysis in an open development platform, Orion offers unprecedented capabilities for the advancement of pharmaceuticals, biologics, agrochemicals, and flavors and fragrances. Founded in 1997, OpenEye is a privately held company headquartered in Santa Fe, New Mexico, USA, with offices in Boston, Massachusetts, USA; Cologne, Germany; and Tokyo, Japan. For more information about OpenEye's Orion™ molecular design platform, go to www.eyesopen.com/orion. For more information about OpenEye, go to www.eyesopen.com.
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Schrödinger Live Design
LiveDesign is Schrödinger's cloud-based enterprise informatics platform that brings together the power of live cheminformatic data analysis and high throughput predictive modeling. Molecular discovery projects are accelerated through highly collaborative design cycles with automated workflows and easy integration to centralize data and tools into a single centralized system. Bringing you better science, faster.
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Molsoft
The Mcule database can be searched by substructure using MolSoft's MolCart Giga Search, 3D pharmacophore shape using MolSoft's Rapid Isostere Discovery Engine (RIDE) or structure-based search to a pocket in a crystal structure using MolSoft's ICM Docking technology.
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BindingDB
BindingDB, the first public molecular recognition database, enables research, education and practice in drug discovery, pharmacology and related fields. BindingDB contains 2.4M data for 1.0M Compounds and 8.7K Targets, as of January, 2022.
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InChI Trust
The InChI Trust is responsible for the maintenance, development and promotion of InChI – the IUPAC International Chemical Identifier. The InChI was developed as a non-proprietary international standard to provide a canonical representation of chemical structures that enables reliable discovery and interlinking of chemical information. The aim of the InChI Trust is to support developments of the current InChI standard, and to encourage its broad adoption and use.
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Iktos
Incorporated in October 2016, Iktos is a start-up company specializing in the development of artificial intelligence solutions applied to chemical research, more specifically medicinal chemistry and new drug design. Iktos is developing a proprietary and innovative solution based on deep learning generative models, which enables, using existing data, the design of molecules that are optimized in silico to meet all the success criteria of a small molecule discovery project. The use of Iktos technology enables major productivity gains in upstream pharmaceutical R&D. Iktos offers its technology both as professional services and as a SaaS software platform, Makya™. Iktos is also developing Spaya™, a synthesis planning software based upon Iktos's proprietary AI technology for retrosynthesis. More information on: https://iktos.ai
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Molecule.one
Molecule.one makes leading AI-powered software for rapid and accurate synthesis planning. The software is based on top-performing AI models, offers convenient & tailor-made user experience and is fast enough to accurately assess large collections of molecules in terms of synthetic accessibility.
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Cresset Discovery
Cresset Discovery is a premier computational chemistry CRO with a proven track record delivering high impact drug discovery projects. From ideation to synthesis and biological results, their expert CADD scientists are the best at what they do. Working alongside you from the ground up, they apply the best in silico techniques, and give expert advice and guidance, to accelerate your assets through the pipeline. Integration of Mcule's purchasable compound library in Cresset Discovery's Blaze™ virtual screening platform provides greater chemical diversity for Cresset Discovery's customers.
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Molecular Forecaster
Molecular Forecaster Inc. (MFI) is a computational chemistry company with expertise in drug discovery, quantum mechanics, molecular dynamics, chemoinformatics, and artificial intelligence. Offering world-leading proprietary software, algorithms, and contract research services, MFI works with organizations looking to fast-track preclinical drug discovery, from start-up biotechs to established pharma. Founded in 2010, MFI was created out of research at McGill University and today is part of the Accelerate Quebec Program within the adMare Bioinnovations Center in Montréal, Canada.
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Chemical Probes Portal
The Chemical Probes Portal is a public resource which enables scientists to find and use small-molecule reagents - chemical probes - to interrogate protein targets in biomedical research and drug discovery. Hundreds of compounds have been evaluated and reviewed by experts in the field to provide advice and recommendations about how to best use these tools for a given protein target."
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DataWarrior
DataWarrior is an open-source program with embedded chemical intelligence for data analysis and interactive data visualization. It provides direct access to databases with building blocks, chemical reactions, patents, crystal structures, and bioactivity data. DataWarrior functionality includes structure/reaction search, combinatorial library enumeration, property prediction, chemical and pharmacophore similarity, molecular shape comparison, protein-ligand docking, evolutionary structure optimization, complete workflow automation, and much more.
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Optibrium
Optibrium develops exceptional software and AI solutions that help scientists advance their discovery projects. Cutting-edge science, backed up by rigorous research, underpins their intuitive software for compound design, optimisation and data analysis. Optibrium’s comprehensive in silico platform improves the speed, efficiency, and productivity of the discovery process and supports a worldwide customer base, including leading pharma, biotech, agrochemical and flavouring companies and not-for-profit and academic groups.
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Chemical.AI
Chemical.AI's reaction informatics platform, ChemAIRS is used by pharmaceutical companies, contract research organizations (CROs), contract development and manufacturing organizations (CDMOs), and biotech firms. It provides detailed retrosynthetic routes, impurity prediction, and reaction conditions for molecules, including practical information on the availability and pricing of building blocks.
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Pharmaco-Net
Pharmaco-Net, powered by CALICI company, is a state-of-the-art SaaS platform designed to accelerate drug discovery by leveraging AI models and advanced protein 3D structure analysis. It enables researchers to achieve optimal results with fewer experiments, thereby saving time and costs."
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Deep MedChem
Deep MedChem is dedicated to revolutionizing drug discovery through advanced computational chemistry and AI-driven solutions with its CHEESE platform. It accelerates the drug discovery process from hit generation, hit-to-lead expansion, lead optimization, and candidate validation, through efficient virtual screening and predictive modeling. Our platform enables pharmaceutical and biotech companies to accelerate their R&D pipelines with high precision and efficiency, transforming complex drug discovery challenges into actionable insights.
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Cortex Discovery
Cortex Discovery is pioneering AI-driven molecular property prediction, offering unprecedented accuracy that rivals experimental results. Its comprehensive suite of solutions includes Virtual High-Throughput Screening (vHTS), ADME-Tox predictions, Off-Target Screening, and Hit Analog Screening. These services enable the parallelization of hit identification and lead optimization, streamlining the drug discovery process with unmatched precision and efficiency.
