Turning high-throughput structural biology into predictive inhibitor design

Turning high-throughput structural biology into predictive inhibitor design

A common challenge in drug design pertains to finding chemical modifications to a ligand that increases its affinity to the target protein. An underutilized advance is the increase in structural biology throughput, which has progressed from an artisanal endeavor to a monthly throughput of hundreds o...

Bibliografski detalji
Glavni autori:	Saar, KL, McCorkindale, W, Fearon, D, Boby, M, Barr, H, Ben-Shmuel, A, London, N, von Delft, F, Chodera, JD, Lee, AA, Koekemoer, L, Krojer, T, Fairhead, M, MacLean, EM, Thompson, A, Smilova, MD, Wright, N, von Delft, A, Gileadi, C, Schofield, CJ, Salah, E, Malla, TR, Tumber, A, John, T, Vakonakis, I, Kantsadi, AL, Zitzmann, N, Brun, J, Kiappes, JL, Hill, M, Witt, KD, Alonzi, DS, Makower, LL, Giroud, C, Bennett, J, Fedorov, O, Morris, GM, Ferla, M, Carbery, A, Cattermole, E, Taylor, JC, Brewitz, L
Daljnji autori:	COVID Moonshot Consortium
Format:	Journal article
Jezik:	English
Izdano:	National Academy of Sciences 2023

Slični predmeti

Assessment of repurposed compounds against coronaviruses highlights the antiviral broad-spectrum activity of host-targeting iminosugars and confirms the activity of potent directly acting antivirals
od: Brun, J, i dr.
Izdano: (2025)

Assessment of radiation damage behaviour in a large collection of empirically optimized datasets highlights the importance of unmeasured complicating effects.
od: Krojer, T, i dr.
Izdano: (2011)

Proper modelling of ligand binding requires an ensemble of bound and unbound states
od: Pearce, N, i dr.
Izdano: (2017)

Squeezing the most from every crystal: the fine details of data collection.
od: Krojer, T, i dr.
Izdano: (2013)

Fragment libraries designed to be functionally diverse recover protein binding information more efficiently than standard structurally diverse libraries
od: Carbery, A, i dr.
Izdano: (2022)

A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy
od: Kantsadi, AL, i dr.
Izdano: (2021)

Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures
od: Carbery, A, i dr.
Izdano: (2024)

Implications of HCV genotype 3 specific immunity on cross-reactive vaccine design
od: von Delft, A, i dr.
Izdano: (2014)

Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites
od: Pearce, N, i dr.
Izdano: (2017)

An overview of heavy-atom derivatization of protein crystals
od: Pike, A, i dr.
Izdano: (2016)

Political Constitutionalism: A Republican Defence of the Constitutionality of Democracy
od: Chris McCorkindale
Izdano: (2009-01-01)

Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
od: Boby, ML, i dr.
Izdano: (2023)

Crystal structures of the catalytic domain of human soluble guanylate cyclase
od: Allerston, C, i dr.
Izdano: (2013)

Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures
od: Anna Carbery, i dr.
Izdano: (2024-03-01)

Structure and inhibitor specificity of the PCTAIRE-family kinase CDK16.
od: Dixon-Clarke, S, i dr.
Izdano: (2017)

Crystal structures of the catalytic domain of human soluble guanylate cyclase.
od: Charles K Allerston, i dr.
Izdano: (2013-01-01)

Optimisation of a triazolopyridine based histone demethylase inhibitor yields a potent and selective KDM2A (FBXL11) inhibitor
od: England, K, i dr.
Izdano: (2014)

Structures of the Plasmodium falciparum heat-shock protein 70-x ATPase domain in complex with chemical fragments identify conserved and unique binding sites
od: Mohamad, N, i dr.
Izdano: (2021)

The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel small molecule binding site
od: Machin, J, i dr.
Izdano: (2019)

Achieving a good crystal system for crystallographic X-ray fragment screening
od: Collins, P, i dr.
Izdano: (2018)

Fragment hotspot mapping to identify selectivity-determining regions between related proteins
od: Smilova, MD, i dr.
Izdano: (2022)

Combatre la pandèmia de la COVID-19 a Escòcia
od: Aileen McHarg, i dr.
Izdano: (2020-11-01)

The XChemExplorer graphical workflow tool for routine or large-scale protein-ligand structure determination
od: Krojer, T, i dr.
Izdano: (2017)

Quantitative interpretation explains machine learning models for chemical reaction prediction and uncovers bias
od: Dávid Péter Kovács, i dr.
Izdano: (2021-03-01)

Novel Starting Points for Human Glycolate Oxidase Inhibitors, Revealed by Crystallography-Based Fragment Screening
od: Sabrina R. Mackinnon, i dr.
Izdano: (2022-05-01)

Review Article: Social Media: Uses and Opportunities in Public Relations
od: Tina McCorkindale, i dr.
Izdano: (2012-12-01)

Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites
od: Nicholas M. Pearce, i dr.
Izdano: (2017-05-01)

The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel, small, molecule-binding site
od: Jonathan M. Machin, i dr.
Izdano: (2019-12-01)

Gentle, fast and effective crystal soaking by acoustic dispensing.
od: Collins, P, i dr.
Izdano: (2017)

The Key Factors Predicting Dementia in Individuals With Alzheimer’s Disease-Type Pathology
od: Andrew N. McCorkindale, i dr.
Izdano: (2022-04-01)

The SGC beyond structural genomics: redefining the role of 3D structures by coupling genomic stratification with fragment-based discovery
od: Bradley, A, i dr.
Izdano: (2017)

Structural basis for ASPP2 recognition by the tumor suppressor p73
od: Canning, P, i dr.
Izdano: (2012)

Structural basis for ASPP2 recognition by the tumor suppressor p73.
od: Canning, P, i dr.
Izdano: (2012)

An update on SARS-CoV-2 clinical trial results—what we can learn for the next pandemic
od: Arman, BY, i dr.
Izdano: (2023)

Kinetic parameters of human aspartate/asparagine-β-hydroxylase suggest that it has a possible function in oxygen sensing
od: Brewitz, L, i dr.
Izdano: (2020)

Structural basis for Cul3 protein assembly with the BTB-Kelch family of E3 ubiquitin ligases.
od: Canning, P, i dr.
Izdano: (2013)

Structural basis for Cul3 protein assembly with the BTB-Kelch family of E3 ubiquitin ligases.
od: Canning, P, i dr.
Izdano: (2013)

Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase
od: Newman, JA, i dr.
Izdano: (2021)

A Multi-Crystal Method for Extracting Obscured Crystallographic States from Conventionally Uninterpretable Electron Density
od: Pearce, N, i dr.
Izdano: (2017)

Structural studies of Endoplasmic Reticulum Glucosidase II
od: Caputo, A, i dr.
Izdano: (2015)