Alexander Alex

Computer Science · Physical Sciences

19h-index3.2kcitations38works4.02yr avg
OpenAlex↗Google Scholar↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Computational Drug Discovery Methods(12), Protein Structure and Dynamics(9), Mass Spectrometry Techniques and Applications(6), Analytical Chemistry and Chromatography(6), Advanced Chemical Physics Studies(5)

Publications38 total

Thioquinazolinones as Antituberculosis Agents Targeting Phosphopantetheinyl Transferase
Journal of Medicinal Chemistry·2025· 1 citedOpen Access
Redirecting raltitrexed from cancer cell thymidylate synthase to <i>Mycobacterium tuberculosis</i> phosphopantetheinyl transferase
Science Advances·2024· 7 citedOpen Access
Predicting collision‐induced dissociation mass spectra: understanding the role of the mobile proton in small molecule fragmentation
Rapid Communications in Mass Spectrometry·2016· 15 cited
Can computational chemistry be used to predict CID fragmentation of anions?
Rapid Communications in Mass Spectrometry·2015
Introduction
2015
Compound Attrition in Phase II/III
2015· 2 cited
Attrition in the Pharmaceutical Industry: Reasons, Implications, and Pathways Forward
2015· 18 cited
Synthesis and Bioactivity of β-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-<scp>d</scp>-xylulose-5-phosphate Reductoisomerase
Journal of Medicinal Chemistry·2015· 40 citedOpen Access
Predicting collision‐induced dissociation spectra: Semi‐empirical calculations as a rapid and effective tool in software‐aided mass spectral interpretation
Rapid Communications in Mass Spectrometry·2014· 24 cited
3D Thinking: Computational Aids for The Bioanalyst
Bioanalysis·2013· 3 cited
Understanding collision-induced dissociation of dofetilide: a case study in the application of density functional theory as an aid to mass spectral interpretation
The Analyst·2013· 16 cited
CCDC 900320: Experimental Crystal Structure Determination
The Cambridge Structural Database·2013Open Access
Visualisation of variable binding pockets on protein surfaces by probabilistic analysis of related structure sets
BMC Bioinformatics·2012· 16 citedOpen Access
Intramolecular hydrogen bonding to improve membrane permeability and absorption in beyond rule of five chemical space
MedChemComm·2011· 314 cited
Using density functional theory to rationalise the mass spectral fragmentation of maraviroc and its metabolites
Rapid Communications in Mass Spectrometry·2010· 38 cited
Thermodynamic Optimisation in Drug Discovery: A Case Study using Carbonic Anhydrase Inhibitors
ChemMedChem·2009· 69 cited
Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?
Rapid Communications in Mass Spectrometry·2009· 58 cited
The ethylene/metal(0) and ethylene/metal(I) redox system:model ab initio calculations
2007
Fragment-Based Drug Discovery: What has it Achieved so Far?
Current Topics in Medicinal Chemistry·2007· 63 cited
Accuracy vs Time Dilemma on the Prediction of NMR Chemical Shifts:  A Case Study (Chloropyrimidines)
The Journal of Organic Chemistry·2006· 19 cited
page 1 of 2Next →

Frequent Co-authors

Timothy Clark(8), Frank S. Pullen(7), Patricia A. Wright(7), John B. O. Mitchell(5), Janet M. Thornton(4), Roman A. Laskowski(3), Teresa L. Parsons(3), Dennis A. Smith(3), Manuel Pérez(2), Maria M. Flocco(2), Sophie R. Harvey(2), Paul Higginson(2), John C. Mitchell(2), Martin J. Snowden(2), Iñaki Morao(2), Peter Gedeck(2), Irene Nobeli(2), Cherell Harris(2), Elke Hänsele(2), A.D. Singh(2)