Iñaki Morao

Université Bourgogne Franche-Comté — France

Computer Science · Physical Sciences

20h-index1.5kcitations41works1.52yr avg
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Research Topics

Computational Drug Discovery Methods(12), Receptor Mechanisms and Signaling(11), Neuropeptides and Animal Physiology(7), Chemical Synthesis and Analysis(5), Synthesis and Properties of Aromatic Compounds(5)

Publications41 total

Quantum Mechanics-Based Ranking of Predicted Proteolysis Targeting Chimeras-Mediated Ternary Complexes
ACS Medicinal Chemistry Letters·2025· 2 cited
<scp>AI</scp> ‐Based Protein Structure Predictions and Their Implications in Drug Discovery
2024· 1 citedOpen Access
Alchemical Free Energy Workflows for the Computation of Protein-Ligand Binding Affinities
Methods in molecular biology·2023· 2 cited
Pharmaceutical Industry—Academia Cooperation
2021
Characterizing Interhelical Interactions of G-Protein Coupled Receptors with the Fragment Molecular Orbital Method
Journal of Chemical Theory and Computation·2020· 23 citedOpen Access
Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method
Methods in molecular biology·2020· 1 cited
Accurate Scoring in Seconds with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods
Methods in molecular biology·2020· 15 cited
Characterising GPCR–ligand interactions using a fragment molecular orbital-based approach
Current Opinion in Structural Biology·2019· 15 cited
Computational prediction of GPCR oligomerization
Current Opinion in Structural Biology·2019· 17 cited
Computational Methods Used in Hit-to-Lead and Lead Optimization Stages of Structure-Based Drug Discovery
Methods in molecular biology·2017· 26 cited
Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method
Methods in molecular biology·2017· 18 cited
Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method
Journal of Computational Chemistry·2017· 53 citedOpen Access
The Discovery of a Potent, Selective, and Peripherally Restricted Pan-Trk Inhibitor (PF-06273340) for the Treatment of Pain
Journal of Medicinal Chemistry·2016· 80 citedOpen Access
Guiding lead optimization with GPCR structure modeling and molecular dynamics
Current Opinion in Pharmacology·2016· 30 cited
Application of an Integrated GPCR SAR-Modeling Platform To Explain the Activation Selectivity of Human 5-HT<sub>2C</sub> over 5-HT<sub>2B</sub>
ACS Chemical Biology·2016· 12 cited
Drug Discovery Applications for KNIME: An Open Source Data Mining Platform
Current Topics in Medicinal Chemistry·2013· 20 cited
Drug Discovery Applications for KNIME: An Open Source Data Mining Platform
Current Topics in Medicinal Chemistry·2012· 98 cited
ChemInform Abstract: Lead Diversification. Application to Existing Drug Molecules: Mifepristone 1 and Antalarmin 8.
ChemInform·2012
Lead diversification. Application to existing drug molecules: Mifepristone 1 and antalarmin 8
Bioorganic & Medicinal Chemistry Letters·2011· 16 citedOpen Access
Synthetic Studies on a Nonsteroidal Progesterone Metabolite: Regioselective N-Alkylation of an Activated Pyrazole
Synlett·2010· 3 cited
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Frequent Co-authors

Alexander Heifetz(11), Fernando P. Cossío(10), Dmitri G. Fedorov(8), Michelle Southey(7), Andrea Townsend‐Nicholson(7), Mike J. Bodkin(7), Tim James(7), Begoña Lecea(6), Ana Arrieta(5), Ian H. Hillier(4), Matteo Aldeghi(4), Silvia Vivanco(3), Anthony Linden(3), Paul Higginson(3), Manuel Pérez(3), Torren M. Peakman(3), Tahsin F. Kellici(3), Michael P. Mazanetz(2), Robert J. Marmon(2), Catherine B. T. Reisser(2)