Predicting Metabolic Reaction Networks with Perturbation-Theory Machine Learning (PTML) Models
Current Topics in Medicinal Chemistry, 21, 9, 819-827, (2021) doi: 10.2174/1568026621666210331161144
Publications
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Editorial: New Experimental and Computational Tools for Drug Discovery: Part – XI
Current Topics in Medicinal Chemistry, 21, 7, 597 - 598, (2021) doi: 10.2174/156802662107210312114854 -
Virion structure and in vitro genome release mechanism of dicistrovirus Kashmir bee virus
J Virol 95:e01950-20, (2021) doi: 10.1128/JVI.01950-20 -
Pd(II)-Catalyzed Fujiwara–Moritani Reactions for the Synthesis and Functionalization of Substituted Coumarins
ACS Omega 2021, 6, 44, 29483–29494, (2021) doi: 10.1021/acsomega.1c03469 -
Exploring the Maze of Cycloserine Conformers in the Gas Phase Guided by Microwave Spectroscopy and Quantum Chemistry
J. Phys. Chem. A 2021, 125, 10, 2121–2129, (2021) doi: 10.1021/acs.jpca.1c00455 -
Fluorine Labeling of Nanoparticles and In Vivo 19F Magnetic Resonance Imaging
ACS Appl. Mater. Interfaces 2021, 13, 11, 12941–12949, (2021) doi: 10.1021/acsami.1c01291 -
Laboratory Observation of, Astrochemical Search for, and Structure of Elusive Erythrulose in the Interstellar Medium
J. Phys. Chem. Lett. 2021, 12, 4, 1352–1359, (2021) doi: 10.1021/acs.jpclett.0c03050 -
Shape of Testosterone.
J. Phys. Chem. Lett. 2021, 12, 29, 6983–6987, (2021) doi: 10.1021/acs.jpclett.1c01743 -
BioMetAll: Identifying Metal-Binding Sites in Proteins from Backbone Preorganization.
J. Chem. Inf. Model. 2021, 61, 1, 311–323, (2021) doi: 10.1021/acs.jcim.0c00827 -
Synthesis, Pharmacological, and Biological Evaluation of 2-Furoyl-Based MIF-1 Peptidomimetics and the Development of a General-Purpose Model for Allosteric Modulators (ALLOPTML)
ACS Chem. Neurosci. 2021, 12, 1, 203–215, (2021) doi: 10.1021/acschemneuro.0c00687 -
Dimeric Rhodopsin R135L mutant-transducin complex sheds light on misfunctions leading to Retinitis pigmentosa.
J. Phys. Chem. B 2021, 125, 47, 12958–12971, (2021) doi: 10.1021/acs.jpcb.1c06348 -
Lyophilized, Thermostable Spike or RBD Immunogenic Liposomes Induce Protective Immunity Against SARS-CoV-2 in Mice.
Sci. Adv. 7, eabj1476, (2021) doi: 10.1126/sciadv.abj1476