Supplementary Data from Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping

FTMAP: extended protein mapping with user-selected probe molecules

Chi Ho Ngan
Tanggis Bohnuud
Scott E. Mottarella
Dmitri Beglov
Elizabeth A. Villar
David R. Hall
Dima Kozakov
Or Vajda

October 2016

Binding hot spots, protein sites with high-binding affinity, can be identified using X-ray crystallo...

Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State Models

Linker, S.
Magarkar, A.
Köfinger, J.
Hummer, G.
Seeliger, D.

September 2019

Predicting the costructure of small-molecule ligands and their respective target proteins has been a...

Fragment hotspot mapping to identify selectivity-determining regions between related proteins

Smilova, MD
Curran, PR
Radoux, CJ
Von Delft, F
Cole, JC
Bradley, AR
Marsden, B

January 2022

Selectivity is a crucial property in small molecule development. Binding site comparisons within a p...

Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping.

Thomas, Sherine
Collins, Patrick
James, Rory Hennell
Mendes, Vitor
Charoensutthivarakul, Sitthivut
Radoux, Chris
Abell, Chris
Coyne, Anthony
Floto, Andres
von Delft, Frank
Blundell, Tom

June 2019

Structure-guided drug discovery emerged in the 1970s and 1980s, stimulated by the three-dimensional ...

Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping

Thomas, SE
Collins, P
James, RH
Mendes, V
Charoensutthivarakul, S
Radoux, C
Abell, C
Coyne, AG
Floto, RA
Von Delft, F
Blundell, TL

January 2019

Structure-guided drug discovery emerged in the 1970s and 1980s, stimulated by the three-dimensional ...

Identifying Interactions that Determine Fragment Binding at Protein Hotspots

Chris J. Radoux (2604601)
Tjelvar S. G. Olsson (1716331)
Will R. Pitt (113039)
Colin R. Groom (2604598)
Tom L. Blundell (53804)

April 2016

Locating a ligand-binding site is an important first step in structure-guided drug discovery, but cu...

The Automatic Detection of Small Molecule Binding Hotspots on Proteins: Applying Hotspots to Structure-Based Drug Design

Radoux, Christopher John

April 2018

Locating a ligand-binding site is an important first step in structure-guided drug discovery, but cu...

Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins - Case Studies

Mihaela Smilova

October 2021

Dataset and scripts accompanying the publication "Fragment Hotspot Mapping to Identify Selectivity-D...

Hotspots API: a python package for the detection of small molecule binding hotspots and application to structure-based drug design

Curran, PR
Radoux, CJ
Smilova, MD
Sykes, RA
Higueruelo, AP
Bradley, AR
Marsden, BD
Spring, DR
Blundell, TL
Leach, AR
Pitt, WR
Cole, JC

January 2020

Methods that survey protein surfaces for binding hotspots can help to evaluate target tractability a...

Exploring protein hotspots by optimized fragment pharmacophores

Bajusz, D
Wade, WS
Satała, G
Bojarski, AJ
Ilaš, J
Ebner, J
Grebien, F
Papp, H
Jakab, F
Douangamath, A
Fearon, D
von Delft, F
Schuller, M
Ahel, I
Wakefield, A
Vajda, S
Gerencsér, J
Pallai, P
Keserű, GM

January 2021

Fragment-based drug design has introduced a bottom-up process for drug development, with improved sa...

Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins.

Smilova, Mihaela D
Curran, Peter R
Radoux, Chris J
von Delft, Frank
Cole, Jason C
Bradley, Anthony R
Marsden, Brian D

February 2022

Funder: ExscientiaFunder: Diamond Light SourceFunder: Kungliga Tekniska HoegskolanFunder: Chinese Ce...

Fragment-Based Drug Discovery: Advancing Fragments in the Absence of Crystal Structures

Erlanson, Daniel A.
Davis, Ben J.
Jahnke, Wolfgang

January 2019

Fragment-based drug discovery typically requires an interplay between screening methods, structural ...

Increasing the Coverage of Medicinal Chemistry-Relevant Space in Commercial Fragments Screening

N. Yi Mok
Ruth Brenk
Nathan Brown

August 2016

*S Supporting Information ABSTRACT: Analyzing the chemical space coverage in commercial fragment scr...

Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery

Silvestre, Hernani Leonardo
Blundell, Thomas L.
Abell, Chris
Ciulli, Alessio

August 2013

In fragment-based drug discovery, the weak affinities exhibited by fragments pose significant challe...

Too weak for biophysics: Prioritising and progressing fragment hits from X-ray crystallographic screening.

Dubianok, Y

January 2021

In the last decade, X-ray crystallography has matured to a powerful primary screening technique for ...

FTMAP: extended protein mapping with user-selected probe molecules

Chi Ho Ngan
Tanggis Bohnuud
Scott E. Mottarella
Dmitri Beglov
Elizabeth A. Villar
David R. Hall
Dima Kozakov
Or Vajda

October 2016

Binding hot spots, protein sites with high-binding affinity, can be identified using X-ray crystallo...

Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State Models

Linker, S.
Magarkar, A.
Köfinger, J.
Hummer, G.
Seeliger, D.

September 2019

Predicting the costructure of small-molecule ligands and their respective target proteins has been a...

Fragment hotspot mapping to identify selectivity-determining regions between related proteins

Smilova, MD
Curran, PR
Radoux, CJ
Von Delft, F
Cole, JC
Bradley, AR
Marsden, B

January 2022

Selectivity is a crucial property in small molecule development. Binding site comparisons within a p...

Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping.

Thomas, Sherine
Collins, Patrick
James, Rory Hennell
Mendes, Vitor
Charoensutthivarakul, Sitthivut
Radoux, Chris
Abell, Chris
Coyne, Anthony
Floto, Andres
von Delft, Frank
Blundell, Tom

June 2019

Structure-guided drug discovery emerged in the 1970s and 1980s, stimulated by the three-dimensional ...

Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping

Thomas, SE
Collins, P
James, RH
Mendes, V
Charoensutthivarakul, S
Radoux, C
Abell, C
Coyne, AG
Floto, RA
Von Delft, F
Blundell, TL

January 2019

Structure-guided drug discovery emerged in the 1970s and 1980s, stimulated by the three-dimensional ...

Identifying Interactions that Determine Fragment Binding at Protein Hotspots

Chris J. Radoux (2604601)
Tjelvar S. G. Olsson (1716331)
Will R. Pitt (113039)
Colin R. Groom (2604598)
Tom L. Blundell (53804)

April 2016

Locating a ligand-binding site is an important first step in structure-guided drug discovery, but cu...

The Automatic Detection of Small Molecule Binding Hotspots on Proteins: Applying Hotspots to Structure-Based Drug Design

Radoux, Christopher John

April 2018

Locating a ligand-binding site is an important first step in structure-guided drug discovery, but cu...

Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins - Case Studies

Mihaela Smilova

October 2021

Dataset and scripts accompanying the publication "Fragment Hotspot Mapping to Identify Selectivity-D...

Hotspots API: a python package for the detection of small molecule binding hotspots and application to structure-based drug design

Curran, PR
Radoux, CJ
Smilova, MD
Sykes, RA
Higueruelo, AP
Bradley, AR
Marsden, BD
Spring, DR
Blundell, TL
Leach, AR
Pitt, WR
Cole, JC

January 2020

Methods that survey protein surfaces for binding hotspots can help to evaluate target tractability a...

Exploring protein hotspots by optimized fragment pharmacophores

Bajusz, D
Wade, WS
Satała, G
Bojarski, AJ
Ilaš, J
Ebner, J
Grebien, F
Papp, H
Jakab, F
Douangamath, A
Fearon, D
von Delft, F
Schuller, M
Ahel, I
Wakefield, A
Vajda, S
Gerencsér, J
Pallai, P
Keserű, GM

January 2021

Fragment-based drug design has introduced a bottom-up process for drug development, with improved sa...

Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins.

Smilova, Mihaela D
Curran, Peter R
Radoux, Chris J
von Delft, Frank
Cole, Jason C
Bradley, Anthony R
Marsden, Brian D

February 2022

Funder: ExscientiaFunder: Diamond Light SourceFunder: Kungliga Tekniska HoegskolanFunder: Chinese Ce...

Fragment-Based Drug Discovery: Advancing Fragments in the Absence of Crystal Structures

Erlanson, Daniel A.
Davis, Ben J.
Jahnke, Wolfgang

January 2019

Fragment-based drug discovery typically requires an interplay between screening methods, structural ...

Increasing the Coverage of Medicinal Chemistry-Relevant Space in Commercial Fragments Screening

N. Yi Mok
Ruth Brenk
Nathan Brown

August 2016

*S Supporting Information ABSTRACT: Analyzing the chemical space coverage in commercial fragment scr...

Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery

Silvestre, Hernani Leonardo
Blundell, Thomas L.
Abell, Chris
Ciulli, Alessio

August 2013

In fragment-based drug discovery, the weak affinities exhibited by fragments pose significant challe...

Too weak for biophysics: Prioritising and progressing fragment hits from X-ray crystallographic screening.

Dubianok, Y

January 2021

In the last decade, X-ray crystallography has matured to a powerful primary screening technique for ...

FTMAP: extended protein mapping with user-selected probe molecules

Chi Ho Ngan
Tanggis Bohnuud
Scott E. Mottarella
Dmitri Beglov
Elizabeth A. Villar
David R. Hall
Dima Kozakov
Or Vajda

October 2016

Binding hot spots, protein sites with high-binding affinity, can be identified using X-ray crystallo...

Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State Models

Linker, S.
Magarkar, A.
Köfinger, J.
Hummer, G.
Seeliger, D.

September 2019

Predicting the costructure of small-molecule ligands and their respective target proteins has been a...

Fragment hotspot mapping to identify selectivity-determining regions between related proteins

Smilova, MD
Curran, PR
Radoux, CJ
Von Delft, F
Cole, JC
Bradley, AR
Marsden, B

January 2022

Selectivity is a crucial property in small molecule development. Binding site comparisons within a p...

Supplementary Data from Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping

Abstract

Extracted data

Supplementary Data from Structure-guided fragment-based drug discovery at the synchrotron: screening binding sites and correlations with hotspot mapping

Abstract

Extracted data

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