Virtual screening

Structure-Based Virtual Screening Heating up AI in Drug Discovery Market, Finds IDTechEx

Retrieved on: 
Tuesday, June 8, 2021
Health sciences, Pharmaceutical sciences, Drug discovery, Natural sciences, Pharmaceutics, Bioinformatics, Cheminformatics, Alternatives to animal testing, Virtual screening

AI has been successfully applied to speed up virtual screening, de novo drug discovery, and can be utilized to optimize compounds to have drug-like properties.

Key Points: 
  • AI has been successfully applied to speed up virtual screening, de novo drug discovery, and can be utilized to optimize compounds to have drug-like properties.
  • IDTechEx's latest report, " AI in Drug Discovery 2021: Players, Technologies, and Applications ", covers AI technologies, including a discussion of architectures and algorithms used in the drug discovery process.
  • Aspects of the drug discovery process discussed include structure-based virtual screening, ligand-based virtual screening, phenotypic virtual screening, de novo drug discovery, lead optimization, and chemical synthesis planning.
  • IDTechEx finds that AI in structure-based virtual screening is receiving significant attention from investors.Source: IDTechEx Research
    For each segment of the drug discovery process covered in the report, IDTechEx analyzes key players, the capabilities of their software, technology readiness, and the progress of candidates to market.

OpenEye Scientific Incorporates Mcule Compound Library in Orion™ Platform to Accelerate Screening of Molecules

Retrieved on: 
Thursday, March 18, 2021
Health sciences, Drug discovery, Pharmaceutical sciences, Cheminformatics, OpenEye Scientific Software, Life sciences, Pharmaceutics, Virtual screening, Orion

In drug discovery, pharmaceutical and biotechnology companies may find large-scale virtual screening (LSVS) of large numbers of molecules to be computationally demanding.

Key Points: 
  • In drug discovery, pharmaceutical and biotechnology companies may find large-scale virtual screening (LSVS) of large numbers of molecules to be computationally demanding.
  • Also, Mcule's large and diverse library of purchasable compounds, now available in Orion, can help provide faster and more efficient screening of these molecules, which can be easily purchased afterwards.
  • "This collaboration between Mcule and OpenEye Scientific is a win-win for everyone involved," said Matthew Geballe, Vice President of Product at OpenEye Scientific.
  • OpenEye now has integrated its applications and toolkits into Orion, the only cloud-native, fully integrated molecular design platform.

New AI-Enabled Virtual Screening Tool Identifies Most Promising Approved Drugs for Success in Treating COVID-19

Retrieved on: 
Thursday, February 18, 2021
Natural sciences, Health sciences, Drug discovery, Physical sciences, Medicinal chemistry, Medical tests, Computational chemistry, Quantitative structure–activity relationship, Virtual screening, Screening, Structure–activity relationship, Virus

The goal of this project was to create a virtual screening tool model that can be replicated by outside researchers and biopharmaceutical companies to quickly identify compounds to treat COVID-19 and other diseases.

Key Points: 
  • The goal of this project was to create a virtual screening tool model that can be replicated by outside researchers and biopharmaceutical companies to quickly identify compounds to treat COVID-19 and other diseases.
  • Using a well-studied medicinal chemistry tool known as quantitative structure activity relationships, or QSAR, the team evolved the model from human-led input.
  • "This new AI-enabled virtual screening tool is a quicker, more assured path to helping medical researchers identify cures across disease states, including other emerging viruses.
  • With more than 110 years' experience, no one knows more about scientific information than CAS.For more information, visit www.cas.org .

YellowDog Accelerates Drug Discovery from One Year to Less Than One Day with a 162,120 Core Supercomputer, On-Demand

Retrieved on: 
Monday, September 21, 2020
Drug discovery, Cheminformatics, Alternatives to animal testing, Bioinformatics, Virtual screening, Natural sciences, Branches of science, Academic disciplines

BRISTOL, England, Sept. 21, 2020 /PRNewswire/ -- In drug discovery, as with many of the life sciences, data is key.

Key Points: 
  • BRISTOL, England, Sept. 21, 2020 /PRNewswire/ -- In drug discovery, as with many of the life sciences, data is key.
  • The size of a dataset and the quality of the analyses has a powerful influence on the success of a given drug development programme.
  • OMass Therapeutics saw an opportunity to accelerate their virtual screening capabilities by utilising Harvard University's REAL database and YellowDog's multi-cloud workload management solution.
  • This top-level analysis enabled OMass to focus their attention on the most likely active molecules for their specific drug target.

YellowDog Accelerates Drug Discovery from One Year to Less Than One Day with a 162,120 Core Supercomputer, On-Demand

Retrieved on: 
Monday, September 21, 2020
Cloud infrastructure, Cloud computing, YellowDog, Computing, Database, Virtual screening, Information technology

The size of a dataset and the quality of the analyses has a powerful influence on the success of a given drug development programme.

Key Points: 
  • The size of a dataset and the quality of the analyses has a powerful influence on the success of a given drug development programme.
  • OMass Therapeutics saw an opportunity to accelerate their virtual screening capabilities by utilising Harvard University's REAL database and YellowDog's multi-cloud workload management solution.
  • This top-level analysis enabled OMass to focus their attention on the most likely active molecules for their specific drug target.
  • YellowDog utilise the Best Source of Compute for customers' individual requirements so their workloads are delivered on time and on budget.

DGAP-News: Aladdin Healthcare Technologies SE achieves milestone in drug development against Alzheimer's and other age-related diseases: new compounds discovered through self-developed AI Virtual Screen with Recommendation Success Rate 40 times higher tha

Retrieved on: 
Thursday, May 28, 2020
Health sciences, Articles, Health, Pharmaceutics, Cheminformatics, Clinical pharmacology, Drug discovery, Pharmacognosy, Virtual screening, Pharmaceutical industry, Alzheimer's disease, Aladdin

Aladdin Healthcare Technologies SE achieves milestone in drug development against Alzheimer's and other age-related diseases: new compounds discovered through self-developed AI Virtual Screen with Recommendation Success Rate 40 times higher than tradition

Key Points: 
  • Aladdin Healthcare Technologies SE achieves milestone in drug development against Alzheimer's and other age-related diseases: new compounds discovered through self-developed AI Virtual Screen with Recommendation Success Rate 40 times higher than tradition
    The issuer is solely responsible for the content of this announcement.
  • Aladdin Healthcare Technologies SE achieves milestone in drug development against Alzheimer's and other age-related diseases: new compounds discovered through self-developed AI Virtual Screen with Recommendation Success Rate 40 times higher than traditional Screening Methods
    BERLIN/LONDON, May 28, 2020 - Aladdin Healthcare Technologies SE ("Aladdin", ISIN: DE000A12ULL2 ), a leading developer of Artificial Intelligence (AI) based healthcare diagnostics and drug discovery applications, has achieved a further breakthrough in the field of Ageing Research.
  • The recommendation success rate of Aladdin's AI-driven virtual screening system has been proven at 44% in this case, which is 40 times higher than other traditional screening methods for molecule compounds.
  • Additionally, our AI drug discovery platform will be used by pharmaceutical Companies to speed up drug development, clinical trials and predict outcomes more accurately.

Cyclica Launches Ligand DesignTM, a Powerful Multi-Targeted Drug Design Technology at Collision Conference Toronto

Retrieved on: 
Wednesday, May 22, 2019
Technology, Software, Health, Biotechnology, Pharmaceutical, Research, Science, Natural sciences, Health sciences, Physical sciences, Drug discovery, Medicinal chemistry, Bioinformatics, Cheminformatics, Design of experiments, Drug design, Ligand, Virtual screening, Jeffrey Skolnick

Cyclica, a leading biotechnology company that commercialized Ligand Express announced its novel, first-in-class drug design technology, Ligand DesignTM on stage at the Collision Conference in Toronto.

Key Points: 
  • Cyclica, a leading biotechnology company that commercialized Ligand Express announced its novel, first-in-class drug design technology, Ligand DesignTM on stage at the Collision Conference in Toronto.
  • Classical computational drug design approaches, like virtual screening, focus on a single protein target.
  • Ligand Design has the ability to transform research and discovery processes, and augment the capabilities of scientists to rapidly design drugs with greater precision and efficacy.
  • Together, with Ligand Design and Ligand Express we will move away from the classical computational approaches, and accelerate drug discovery by designing drugs for patients, not proteins.

Atomwise Expands its Groundbreaking Artificial Intelligence Screening Program to Support Academic Projects Worldwide

Retrieved on: 
Friday, June 1, 2018
Computational neuroscience, Artificial intelligence, Technology, Cybernetics, Ai, Virtual screening, Applied mathematics, Culture

SAN FRANCISCO, June 1, 2018 /PRNewswire/ --Atomwise Inc., a leader in using Artificial Intelligence (AI) for drug screening and design, has announced that 100 academic projects have received an Artificial Intelligence Molecular Screen (AIMS) Award in the first year of the program.

Key Points: 
  • SAN FRANCISCO, June 1, 2018 /PRNewswire/ --Atomwise Inc., a leader in using Artificial Intelligence (AI) for drug screening and design, has announced that 100 academic projects have received an Artificial Intelligence Molecular Screen (AIMS) Award in the first year of the program.
  • The awards are supporting academic researchers in a wide variety of fields, from human and animal health to crop protection.
  • Each award provides a researcher with industry-leading AI virtual screening and compounds for testing, all at no cost to the researcher.
  • Recently, Atomwise raised $45 million from leading venture capital firms to support the development and application of its AI technology.