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Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
Molecules (Basel, Switzerland), 2021-12, Vol.26 (24), p.7584
2021
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Emulating Natural Product Conformation by Cooperative, Non‐Covalent Fluorine Interactions
Chemistry : a European journal, 2017-05, Vol.23 (25), p.6142-6149
2017
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Exploiting the Synergy of Powder X‑ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids
Journal of physical chemistry. C, 2013-06, Vol.117 (23), p.12258-12265
2013
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Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data
Physical chemistry chemical physics : PCCP, 2017-10, Vol.19 (38), p.25949-25960
2017
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An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide
CrystEngComm, 2013-01, Vol.15 (43), p.8797-8807
2013
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The iterative application of a large chemical space in the drug discovery process
Z͡h︡urnal orhanichnoï ta farmat͡s︡evtychnoï khimiï, 2021-12, Vol.19 (4(76)), p.3-11
2021
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Ab initio random structure searching of organic molecular solids: assessment and validation against experimental dataElectronic supplementary information (ESI) available: Results of similarity analysis between the 11 structures of lowest energy obtained in the AIRSS calculations and the reported structures of form III and form IV of m-ABA; unit cell parameters and volumes for all structures considered; comparison of 2 values derived from the unit cell parameters of different structural models re
2017-10
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Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data† †Electronic supplementary information (ESI) available: Results of similarity analysis between the 11 structures of lowest energy obtained in the AIRSS calculations and the reported structures of form III and form IV of m-ABA; unit cell parameters and volumes for all structures considered; comparison of 2θ values derived from the unit cell parameters of different structural model
Physical chemistry chemical physics : PCCP, 2017-09, Vol.19 (38), p.25949-25960
2017
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An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π-π interactions in driving cocrystallisation of indomethacin and nicotinamideElectronic supplementary information (ESI) available: (i) NICS map for IND in the IND-NIC cocrystal, (ii) molecular fragments used for calculated interaction energies in Fig. 4 to 6, (iii) test comparisons of the DFT method with Grimme energy dispersion correction scheme against corresponding MP2 calculations for specific e
2013-10
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Generation of multimillion chemical space based on the parallel Groebke–Blackburn–Bienaymé reaction
Beilstein journal of organic chemistry, 2024-07, Vol.20 (1), p.1604-1613
2024
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2-Oxabicyclo[2.2.2]octane as a new bioisostere of the phenyl ring
Nature communications, 2023-10, Vol.14 (1), p.5608-5608, Article 5608
2023
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When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges
Journal of chemical information and modeling, 2024-01, Vol.64 (1), p.42-56
2024
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Features of Corporate Liability for Violation of Competition Law
International Journal of Criminology and Sociology, 2022-04, Vol.9, p.1517-1525
2022
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