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Advancements in hit identification for membrane protein drug discovery

Drug Target Review

The challenge of GPCR drug discovery G protein-coupled receptors (GPCRs) are one of the most desirable and challenging target classes in drug discovery, as their mutation can lead to a wide range of diseases such as cancer, cardiovascular disorders and neurological conditions.

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How to Get Drugs Into the Brain

Drug Hunter

Obtaining adequate drug exposure in the brain is key to treating CNS diseases effectively. Recently, Dennis Koester gave us a crash course in CNS drug discovery in a Drug Hunter Flash Talk. Why Kp,uu is the Most Important Parameter in CNS Drug Discovery What Influences the Kp,uu of Drugs?

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AI-based drug design?

Molecular Design

I actually believe that drug design tools that are being described as AI-based are potentially very useful in drug discovery. For example, I’d expect natural language processing capability to enable drug discovery scientists to access relevant information without even having to ask questions.

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Biophysics

Sygnature Discovery

At Sygnature Discovery, we see biophysics as a core component of drug discovery projects, which can generate data throughout the pipeline. Comprehensive Assay Development for Diverse Applications Our team here at Sygnature Discovery, comprised of expert biophysicists, is highly experienced in a variety of target classes and drug modalities.

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Target-directed cancer: protein-ligand interactions  

Drug Target Review

Could you provide an overview of your research on target directed cancer drug discovery, particularly your focus on protein lagging interactions. I work in the Centre for Cancer Drug Discovery (CCDD) at The Institute of Cancer Research in London, which is an academic drug discovery centre. 2013) 56, 2059-2073.

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We Need Better Benchmarks for Machine Learning in Drug Discovery

Practical Cheminformatics

Most papers describing new methods for machine learning (ML) in drug discovery report some sort of benchmark comparing their algorithm and/or molecular representation with the current state of the art. Many authors have simply classified any drugs used for psychiatric indications or drugs with side effects such as drowsiness as CNS penetrant.

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Pathogen data in ChEMBL

The ChEMBL-og

In recent releases, data deposited by the Community for Open Antimicrobial Drug Discovery (CO-ADD, University of Queensland & Wellcome Trust) has enhanced our pathogen coverage. Since CO-ADD may re-screen hits against resistant bacterial strains or in cytotoxicity assays, more comprehensive data is available for some compounds.