Research graph
References from TWN-FS method: A novel fragment screening method for drug discovery. Local targets link to admitted publications; unresolved targets remain external evidence.
Fragment-based drug discovery and molecular docking in drug design
10.2174/1389201015666141122204532 · 2015 · External reference
Application of fragment-based drug discovery to versatile targets
10.3389/fmolb.2020.00180 · 2020 · External reference
Fragment-to-lead medicinal chemistry publications in 2018
10.1021/acs.jmedchem.9b01581 · 2020 · External reference
Fragment-to-lead medicinal chemistry publications in 2020
10.1021/acs.jmedchem.1c01803 · 2022 · External reference
10.1002/med.21255
10.1002/med.21255 · External reference
Fragment hotspot mapping to identify selectivity-determining regions between related proteins
10.1021/acs.jcim.1c00823 · 2022 · External reference
Concepts and core principles of fragment-based drug design
10.3390/molecules24234309 · 2019 · External reference
Fragment-based drug design of nature-inspired compounds
2019 · External reference
Fragment binding to kinase hinge: if charge distribution and local pKa shifts mislead popular bioisosterism concepts
10.1002/anie.202011295 · 2021 · External reference
10.1016/j.bmc.2015.08.006
10.1016/j.bmc.2015.08.006 · External reference
10.1021/jm060118b
10.1021/jm060118b · External reference
10.1016/j.tips.2021.04.001
10.1016/j.tips.2021.04.001 · External reference
10.1021/acs.chemrev.5b00664
10.1021/acs.chemrev.5b00664 · External reference
Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors
10.1126/science.8278812 · 1994 · External reference
5-Cyanopyrimidine derivatives as a novel class of potent, selective, and orally active inhibitors of p38alpha MAP kinase
10.1021/jm0503594 · 2005 · External reference
10.1021/ci500662d
10.1021/ci500662d · External reference
Rational design of thermodynamic and kinetic binding profiles by optimizing surface water networks coating protein-bound ligands
10.1021/acs.jmedchem.6b00998 · 2016 · External reference
10.1021/ci500746d
10.1021/ci500746d · External reference
Water molecules in protein–ligand interfaces. Evaluation of software tools and SAR comparison
10.1007/s10822-019-00187-y · 2019 · External reference
High end GPCR design: crafted ligand design and druggability analysis using protein structure, lipophilic hotspots and explicit water networks
10.1186/2193-9616-1-23 · 2013 · External reference
Calculating water thermodynamics in the binding site of proteins–applications of WaterMap to drug discovery
10.2174/1568026617666170414141452 · 2017 · External reference
10.1517/17460441.2013.749853
10.1517/17460441.2013.749853 · External reference
The role of interfacial water in protein-ligand binding: Insights from the indirect solvent mediated potential of mean force
10.1021/acs.jctc.7b01076 · 2018 · External reference
Mobility-based prediction of hydration structures of protein surfaces
10.1093/bioinformatics/btv093 · 2015 · External reference
Solvent networks tune thermodynamics of oligosaccharide complex formation in an extended protein binding site
10.1021/jacs.8b03719 · 2018 · External reference
Determination of ligand binding modes in hydrated viral ion channels to foster drug design and repositioning
10.1021/acs.jcim.1c00488 · 2021 · External reference
10.3390/molecules23123136
10.3390/molecules23123136 · External reference
Small molecule inhibitors of DYRK1A identified by computational and experimental approaches
10.3390/ijms21186826 · 2020 · External reference
10.3390/molecules24152808
10.3390/molecules24152808 · External reference
10.1016/j.molliq.2016.06.013
10.1016/j.molliq.2016.06.013 · External reference
10.1016/j.molliq.2013.11.023
10.1016/j.molliq.2013.11.023 · External reference
Discovery of Tyk2 inhibitors via the virtual site-directed fragment-based drug design
10.1016/j.bmcl.2015.07.037 · 2015 · External reference
10.3390/molecules24142653
10.3390/molecules24142653 · External reference
Computational insights into the role of α-strand/sheet in aggregation of α-synuclein
10.1038/s41598-018-37276-1 · 2019 · External reference
10.1016/j.csbj.2022.12.014 · Admitted local publication
10.1021/acs.jcim.0c00839
10.1021/acs.jcim.0c00839 · External reference
10.1021/jm400378w
10.1021/jm400378w · External reference
A novel approach to the discovery of small-molecule ligands of CDK2
10.1002/cbic.201200316 · 2012 · External reference
10.1074/jbc.m201233200
10.1074/jbc.m201233200 · External reference
Development of novel in vivo chemical probes to address cns protein kinase involvement in synaptic dysfunction
10.1371/journal.pone.0066226 · 2013 · External reference
10.1021/jm4004895
10.1021/jm4004895 · External reference
10.1021/acs.jmedchem.5b00466
10.1021/acs.jmedchem.5b00466 · External reference
10.1074/jbc.m409792200
10.1074/jbc.m409792200 · External reference
10.1016/j.jsb.2015.10.018
10.1016/j.jsb.2015.10.018 · External reference
Structural characterization of the GSK-3β active site using selective and non-selective ATP-mimetic inhibitors
10.1016/j.jmb.2003.08.031 · 2003 · External reference
10.1038/srep28528
10.1038/srep28528 · External reference
Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes
10.1016/j.bmcl.2020.127390 · 2020 · External reference
10.1021/bi802067u
10.1021/bi802067u · External reference
10.1107/s1399004715005106
10.1107/s1399004715005106 · External reference
Landscape of activating cancer mutations in FGFR kinases and their differential responses to inhibitors in clinical use
10.18632/oncotarget.8132 · 2016 · External reference
The structure of JNK3 in complex with small molecule inhibitors: Structural basis for potency and selectivity
10.1016/s1074-5521(03)00159-5 · 2003 · External reference
10.1038/sj.emboj.7601209
10.1038/sj.emboj.7601209 · External reference
10.1016/j.bmcl.2019.04.008
10.1016/j.bmcl.2019.04.008 · External reference
Structural basis for UCN-01 (7-hydroxystaurosporine) specificity and PDK1 (3-phosphoinositide-dependent protein kinase-1) inhibition
10.1042/bj20031119 · 2003 · External reference
Discovery of 4-azaindole inhibitors of TGFβRI as immuno-oncology agents
10.1021/acsmedchemlett.8b00357 · 2018 · External reference
The target landscape of clinical kinase drugs
10.1126/science.aan4368 · 2017 · External reference
Selective JAK3 inhibitors with a covalent reversible binding mode targeting a new induced fit binding pocket
10.1016/j.chembiol.2016.10.008 · 2016 · External reference
Structure and inhibition of the human cell cycle checkpoint kinase, Wee1A kinase: An atypical tyrosine kinase with a key role in CDK1 regulation
10.1016/j.str.2004.12.017 · 2005 · External reference
Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase
10.1016/j.bmcl.2010.07.045 · 2010 · External reference
10.1021/acschembio.6b00709
10.1021/acschembio.6b00709 · External reference
The development of 2-benzimidazole substituted pyrimidine based inhibitors of lymphocyte specific kinase (Lck)
10.1016/j.bmcl.2006.08.132 · 2006 · External reference
6-Ethynylthieno[3,2-d]- and 6-ethynylthieno[2,3-d]pyrimidin-4-anilines as tunable covalent modifiers of ErbB kinases
10.1073/pnas.0708281105 · 2008 · External reference
10.1016/j.softx.2015.06.001 · Admitted local publication
Implementation of the CHARMM force field in GROMACS: Analysis of protein stability effects from correction maps, virtual interaction sites, and water models
10.1021/ct900549r · 2010 · External reference
Comparison of simple potential functions for simulating liquid water
1983 · External reference
Canonical sampling through velocity rescaling
2007 · External reference
10.1080/00268978300102851
10.1080/00268978300102851 · External reference
10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.0.co;2-h
10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.0.co;2-h · External reference
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
1993 · External reference
Drug discovery maps, a machine learning model that visualizes and predicts kinome–inhibitor interaction landscapes
10.1021/acs.jcim.8b00640 · 2018 · External reference
10.1021/ci800315d
10.1021/ci800315d · External reference
LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites
10.1016/s1093-3263(02)00164-x · 2003 · External reference
10.1093/nar/gkr777
10.1093/nar/gkr777 · External reference
