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Data-Driven Drug Discovery and Molecular Informatics

Dr Leen Kalash

Selected Publications 

Orthologue chemical space and its influence on target prediction
LH Mervin – Bioinformatics (Oxford, England) (2017) 34, 72
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases
L Kalash, C Val, J Azuaje, MI Loza, F Svensson, A Zoufir, L Mervin, G Ladds, J Brea, R Glen, E Sotelo, A Bender – J Cheminform (2017) 9, 67

Publications

Synthesis of C–C, C–N coupled novel substituted dibutyl benzothiazepinone derivatives and evaluation of their thrombin inhibitory activity
CP Baburajeev, CD Mohan, V Pandey, S Rangappa, N Shivalingegowda, L Kalash, S Devaraja, A Bender, PE Lobie, KS Rangappa, Basappa
– Bioorganic Chemistry
(2019)
87,
142
(doi: 10.1016/j.bioorg.2019.03.004)
Synthesis of Structurally Diverse N-Substituted Quaternary-Carbon-Containing Small Molecules from α,α-Disubstituted Propargyl Amino Esters.
N Mateu, SL Kidd, L Kalash, HF Sore, A Madin, A Bender, DR Spring
– Chemistry – A European Journal
(2018)
24,
13681
(doi: 10.1002/chem.201803143)
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space
L Kalash, J Cresser-Brown, J Habchi, C Morgan, DJ Miller, RC Glen, RK Allemann, A Bender
– European journal of medicinal chemistry
(2018)
157,
1264
(doi: 10.1016/j.ejmech.2018.08.049)
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases
L Kalash, C Val, J Azuaje, MI Loza, F Svensson, A Zoufir, L Mervin, G Ladds, J Brea, R Glen, E Sotelo, A Bender
– J Cheminform
(2017)
9,
67
(doi: 10.1186/s13321-017-0249-4)
Orthologue chemical space and its influence on target prediction
LH Mervin
– Bioinformatics (Oxford, England)
(2017)
34,
72
(doi: 10.1093/bioinformatics/btx525)

Telephone number

01223 763078 (shared)

College

Murray Edwards College

Study at Cambridge

About the University

Research at Cambridge