García-Sosa, A. T.* "B.'s Law in Medicinal Chemistry: Implications for Drug Design", Future Medicinal Chemistry, 2019, Accepted

Stevanovic S., Sencanski M., Danel M., Menendez C., Belguedj R., Bouraiou A., Nikolic K., Cojean S., Loiseau P. M., Glisic S., Baltas M., García-Sosa, A. T.* "Synthesis, In Silico, and In Vitro Evaluation of Antileishmanial Activity of Oxadiazoles and Indolizine_Containing Compounds Flagged Against Antitargets", Molecules, 2019, Vol. 24, Iss. 7, 1282, [DOI], [HTML], [PDF]

Alcaro S., Bolognesi M. L., García-Sosa A. T., Rapposelli S. "Editorial: Multitarget_Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation", Frontiers in Chemistry, 2019, Vol. 7, 71, [HTML], [DOI], [PDF]

Piir G., Kahn I., García-Sosa A. T., Sild S., Ahte P., Maran U. "Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints", Environmental Health Perspectives, 2018, Vol. 126, Iss. 12, 126001, [DOI], [PDF]

Ivanova L., Tammiku-Taul J., García-Sosa A. T., Sidorova Y., Saarma M., Karelson M. "Molecular Dynamics Simulations of the Interactions between Glial Cell Line_Derived Neurotrophic Factor Family Receptor GFRalpha1 and Small_Molecule Ligands", ACS Omega, 2018, Vol. 3, Iss. 9, 11407-11414, [DOI], [PDF]

Borges A., Simões M., Todorovic T. R., Filipovic, N. R., García-Sosa A. T.* "Cobalt Complex with Thiazole_Based Ligand as New Pseudomonas aeruginosa Quorum Quencher, Biofilm Inhibitor, and Virulence Attenuator", Molecules, 2018, Vol. 23, 1385, [DOI], [HTML], [PDF]

Elshaflu H.; Todorovic T.; Nikolic M.; Lolic A.; Visnjevac A.; Hagenow S.; Padrón J. M.; García-Sosa A. T., Djordjevic I.; Grubisic S.; Stark H.; Filipovic N. "Selenazolyl Hydrazones as Novel Selective MAO Inhibitors with Antiproliferative and Antioxidant Activities: Experimental and In Silico Studies", Frontiers in Chemistry, 2018, Vol. 6, 247, [DOI], [PDF]

Roman B. I., Guedes R. C., Stevens C. V., García-Sosa A. T.* "Recovering Actives in Multiantitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin", Frontiers in Chemistry, 2018, Vol. 6, 179, [DOI], [PDF]

Yosipof A., Guedes R. C., García-Sosa A. T.* "Data Mining and Machine Learning Models for Predicting Drug Likeness and their Disease or Organ Category", Frontiers in Chemistry, 2018, Vol. 6, 162, [DOI], [PDF]

García-Sosa A. T.* "Designing Ligands for Leishmania, Plasmodium, and Aspergillus N-Myristoyl Transferase with Specificity and Antitarget Safe Virtual Libraries", Current Computer-Aided Drug Design, 2018, Vol. 14, No. 2, 131-141, [DOI], [PubMed]

Olsson M., García-Sosa A. T., Ryde U. "Binding Affinities of the Farnesoid X Receptor in the D3R Grand Challenge 2 Estimated by Free Energy Perturbation and Docking", Journal of Computer-Aided Molecular Design, 2018, Vol. 32, Iss. 1, 211-224, [DOI], [HTML], [PDF]

Viira B., García-Sosa A. T., Maran U. "Chemical Structure and Correlation Analysis of HIV 1 NNRT and NRT Inhibitors and Database Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets", Journal of Molecular Graphics and Modelling, 2017, Vol. 76, 205-223. [DOI], [PDF]

Jakobson L., Vaahtera L., Tõldsepp K., Nuhkat M., Wang C., Wang Y.-S., Hõrak H., Valk E., Pechter P., Sindarovska Y., Tang J., Xiao C., Xu Y., Talas U. G., García-Sosa A. T., Kangasjärvi S., Maran U., Remm M., Roelfsema M. R. G., Hu H., Kangasjärvi J., Loog M., Schroeder J. I., Kollist H., Brosché M. "Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling", PLoS Biology, 2016, Vol. 14, Iss. 12, e2000322, [DOI], [HTML], [PDF], F1000 Prime Recommended Article
Maurel C: F1000Prime Recommendation of [Jakobson L et al., PLoS Biol 2016 14(12):e2000322]. In F1000Prime, 10 Jan 2017; 10.3410/f.727080912.793526875

Freimann K., Arukuusk P., Kurrikoff K., Ferreira Vasconcelos L. D., Veiman K. -L., Uusna J., Margus H., García-Sosa A. T., Pooga M., Langel Ü. "Optimization of In Vivo DNA Delivery with NickFect Peptide Vectors", Journal of Controlled Release, 2016, Vol. 241, 134-143. [HTML], [DOI], [PDF], Selected for Cover Figure and Editorial Comment

Glisic S., Sencanski M., Perovic V., Stevanovic S., García-Sosa A. T.* "Arginase Flavonoid Antileishmanial In Silico Inhibitors Flagged Against Antitargets", Molecules, 2016, Vol. 21, Iss. 5, 589. [HTML], [DOI], [PDF]

Viira B., Selyutina A., García-Sosa A. T., Karonen M., Sinkkonen J., Merits A., Maran U. "Design, Discovery, Modelling, Synthesis, and Biological Evaluation of Novel and Small, Low Toxicity s-Triazine Derivatives as HIV 1 Nonnucleoside Reverse Transcriptase Inhibitors", Bioorganic & Medicinal Chemistry, 2016, Vol. 24, Iss. 11, 2519-2529. B.V., A.S. and A.T.G.-S. contributed equally. [DOI], [PDF]

Takkis K., García-Sosa A. T., Sild S. "Virtual Screening for HIV Protease Inhibitors Using a Novel Database Filtering Procedure", Molecular Informatics, 2015, Vol. 34, Iss. 6-7, 485-492. [DOI], [Abstract], [PDF]

García-Sosa A. T.* "Role of Water Molecules and Hydration Properties in Modelling Ligand-Protein Interaction and Drug Design", Book Chapter, in "In Silico Drug Discovery and Design: Theory, Methods, Challenges and Applications", Cavasotto, C. (Ed.), CRC Press Ltd., 2015, 393-410, ISBN 9781482217834, Taylor & Francis, USA.

García-Sosa A.T.* and Maran U., "Improving the Use of Ranking in Virtual Screening against HIV 1 Integrase with Triangular Numbers and Including Ligand Profiling with Antitargets", Journal of Chemical Information and Modeling, 2014, Vol. 54, Iss. 11, 3172-3185, [DOI], [Abstract] [PDF]

García-Sosa A. T.,* Tulp I., Langel K., Langel Ü. "Peptide_Ligand Binding Modeling of siRNA with Cell_Penetrating Peptides", BioMed Research International, 2014, Vol. 2014, Article ID 257040, 7 pages. [DOI], [PDF]

García-Sosa A. T.* "Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly_Bound, Bridging Water Molecules and their Effects and Consequences on Molecular Design Strategies", Journal of Chemical Information and Modeling, 2013, Vol. 53, Iss. 6, 1388-1405. [DOI], [Abstract], [PDF]

García-Sosa A. T.* and Maran U. "Drugs, Nondrugs, and Disease Category Specificity: Organ Effects by Ligand Pharmacology", SAR and QSAR in Environmental Research, 2013, Vol. 24, Iss. 4, 319-331. [DOI], [HTML], [PDF]

García-Sosa A. T.,* Oja M., Hetényi C., Maran U. "DrugLogit: Logistic Discrimination Between Drugs and Nondrugs Including Disease Specificity by Assigning Probabilities Based on Molecular Properties", Journal of Chemical Information and Modeling, 2012, Vol. 52, Iss. 8, 2165-2180. [DOI], [Abstract], [PDF]

García-Sosa A. T., Oja M., Hetényi C., Maran U. "Disease Specific Differentiation between Drugs and Nondrugs using Principal Component Analysis of their Molecular Descriptor Space", Molecular Informatics, 2012, Vol. 31, 369-383.
[DOI], [HTML], [PDF]

García-Sosa A. T., Maran U., Hetényi C. "Molecular Property Filters Describing Pharmacokinetics and Drug Binding", Current Medicinal Chemistry, 2012, Vol. 19, 1646-1662.
[PubMed 22376034], [DOI], [PDF]

García-Sosa A. T.,* Sild S., Takkis K., Maran U. "Combined Approach using Ligand Efficiency, Cross Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV 1 Reverse Transcriptase", Journal of Chemical Information and Modeling, 2011, Vol. 51, Iss. 10, 2595-2611.
link: [DOI], HTML, [PDF]

García-Sosa A. T.* and Mancera R. L. "Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand_Protein Complex", Molecular Informatics, 2010, Vol. 29, Iss. 8-9, 589-600.
link: [DOI], [HTML], [PDF], 'Hot Article in Biochemistry 2011', named by Wiley-VCH

García-Sosa A. T.,* Hetényi C., Maran U. "Drug Efficiency Indices for Improvement of Molecular Docking Scoring Functions", Journal of Computational Chemistry, 2010, Vol. 31, Number 1, 174-184, [DOI] , [HTML] , [PDF], [authorPDF]

García-Sosa A. T.*, Sild S., Maran U. "Docking and Virtual Screening Using Distributed Grid Technology", QSAR & Combinatorial Science, 2009, Vol. 28, Number 8, 815-821, [DOI] , [HTML], [authorPDF]

García-Sosa A. T.*, Sild S., Maran U. "Design of Multibinding Site Inhibitors, Ligand Efficiency, and Consensus Screening of Avian Influenza H5N1 Wild_Type Neuraminidase and of the Oseltamivir_Resistant H274Y Variant", Journal of Chemical Information and Modeling, 2008, Vol. 48, 2074-2080, [DOI], [Supp. Info.], [PDF]

Hetényi C., Maran U., García-Sosa A. T., Karelson M. "Structure_Based Calculation of Drug Efficiency Indices", Bioinformatics, 2007, Vol. 23, Number 20, 2678-2685, [HTML], [Suppl. data], [PDF]

García-Sosa A. T.* and Mancera R. L. "The Effect of a Tightly_Bound Water Molecule on Scaffold Diversity in the Computer_Aided De Novo Ligand Design of CDK2 Inhibitors", Journal of Molecular Modeling, 2006, Vol. 12, Issue 4, 422-431. The original publication is available at this link: [metapress], or by digital object identifier: [DOI] , [PDF]

Park J. G., Sill P. C., Makiyi E. F., Garcia-Sosa A. T., Millard C. B., Schmidt J. J., Pang Y. P. "Serotype_Selective, Small_Molecule Inhibitors of the Zinc Endopeptidase of Botulinum Neurotoxin Serotype A", Bioorganic & Medicinal Chemistry, 2006, Vol. 14, 395-408, [DOI] , [PDF]

García-Sosa A. T.*, Firth-Clark S., Mancera R. L. "Including Tightly_Bound Water Molecules in De Novo Drug Design: Exemplification Through the In Silico Generation of Poly (ADP Ribose) Polymerase Ligands", Journal of Chemical Information and Modeling, 2005, Vol. 45, 624-633, [DOI] , [abstract] , [PDF]

Lloyd D. G., García-Sosa A. T., Alberts I. L., Todorov N. P., Mancera R. L. "The Effect of Tightly Bound Water Molecules on the Structural Interpretation of Ligand_Derived Pharmacophore Models", Journal of Computer-Aided Molecular Design, 2004, Vol. 18, 89-100, [metapress], or [DOI] , [PDF]

García-Sosa A. T.*, Mancera R. L., Dean P. M. "WaterScore: A Novel Method for Distinguishing between Bound and Displaceable Water Molecules in the Crystal Structure of the Binding Site of Protein_Ligand Complexes", Journal of Molecular Modeling, 2003, Vol. 9, Issue 3, 172-182. The original publication is available at this link: [metapress], or by digital object identifier [DOI] , [PDF]

García-Sosa A. T. and Castro M. "A Density Functional Study of FeO2, FeO2+, and FeO2- ", International Journal of Quantum Chemistry, 2000, Vol. 80, Issue 3, 307-319, [HTML] , or [DOI], [PDF], [TEX]


Please email me for a reprint of any of my papers, or click on the PDF links above.

Reviewer for the peer-reviewed international journals:
ACS Medicinal Chemistry Letters, Antiviral Research, BioFactors, Bioinformatics, Biomolecules, Chemical Science (RSC), ChemMedChem, Combinatorial Chemistry and High-Throughput Screening, Computer Methods and Programs in Biomedicine, Current Topics in Medicinal Chemistry, Drug Discovery Today, Frontiers in Chemistry: Theoretical and Computational Chemistry, Frontiers in Pharmacology: Experimental Pharmacology and Drug Discovery, Frontiers in Pharmacology: Medicinal and Pharmaceutical Chemistry, Future Medicinal Chemistry, International Journal of Antimicrobial Agents, International Journal of Molecular Sciences, Journal of Biomolecular Structure & Dynamics, Journal of Bionanotechnology, Journal of Chemical Information and Modeling, Journal of Computer-Aided Molecular Design, Journal of Computational Chemistry, Journal of the Mexican Chemical Society, Journal of Molecular Modeling, Journal of Molecular Structure, Molecular Informatics, Molecules MDPI, PLoS ONE, RSC Advances, and Scientific Reports (Nature Publishing Group)

ORCiD: 0000-0003-0542-4446, ResearcherID, Publons

2019 -> Management Committee member, EU COST Action CA17104 New diagnostic and therapeutic tools against multidrug resistant tumors (Stratagem)
2018 Guest Associate Editor, Issue Muti-target directed ligands (MTDL) as challenging research tools in drug discovery: from design to pharmacological action
2018 -> Scientific Communication Manager, EU CA COST Action CA15135
2017 -> Management Committee member, EU CA COST Action CA16225 Realising the therapeutic potential of novel cardioprotective therapies
2016 -> Management Committee member, EU CA COST Action CA15135 Multi-target paradigm for innovative ligand identification in the drug discovery process (MuTaLig)
2016 -> Editorial Board Member, journal Frontiers in Pharmacology, Experimental Pharmacology and Drug Discovery
2015 -> Editorial Board Member, journal Frontiers in Chemistry, Medicinal and Pharmaceutical Chemistry
2014 -> Editorial Board Member, journal Scientific Reports (Nature Publishing Group)
2013 -> Editorial Board Member, journal Frontiers in Chemistry, Theoretical and Computational Chemistry
2013 -> 2017 Editorial Board Member, journal BioMed Research International
2013 -> 2018 Management Committee member, EU COST Action CM1307 Targeted chemotherapy towards diseases caused by endoparasites
2011 -> Editorial Board Member, journal Computational and Mathematical Methods in Medicine

Scientific Expert Evaluator for the Italian Ministry of Education, University and Research (MIUR)
Reviewer for the Hungarian Scientific Research Fund (OTKA)
Expert-Reviewer/Rapporteur for the Executive Agency for Higher Education, Research, Development and Innovation Funding of Romania (UEFISCDI)
2015 -> EU COST Action External Evaluation Expert
Expert Evaluator for Research Projects, University of Parma, Italy
2016 Sentinel of Science award from Publons for being in the top 10% of reviewers in the Biochemistry, Genetics, and Molecular Biology field.

PhD University of Cambridge, UK
Overseas Research Scholarship Award by the Committee of Chancellors and Vice Chancellors of Universities in the UK
Post-doctoral Fellowship, Mayo Clinic, MN




WaterScore online calculator

DrugLogit online calculator