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Analysis of c-Met Kinase Domain Complexes: A New Specific Catalytic Site Receptor Model for Defining Binding Modes of ATP-Competitive Ligands.
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- Chemical Biology & Drug Design, 2009, v. 74, n. 6, p. 560, doi. 10.1111/j.1747-0285.2009.00895.x
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- Article
New structural insights into the apelin receptor: identification of key residues for apelin binding.
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- FASEB Journal, 2015, v. 29, n. 1, p. 314, doi. 10.1096/fj.14-256339
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- Article
Identification and pharmacological properties of E339-3D6, the first nonpeptidic apelin receptor agonist.
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- FASEB Journal, 2010, v. 24, n. 5, p. 1506, doi. 10.1096/fj.09-140715
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- Article
Comparative genomics allowed the identification of drug targets against human fungal pathogens.
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- BMC Genomics, 2011, v. 12, n. 1, p. 75, doi. 10.1186/1471-2164-12-75
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- Article
Computational Strategy for Minimizing Mycotoxins in Cereal Crops: Assessment of the Biological Activity of Compounds Resulting from Virtual Screening.
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- Molecules, 2022, v. 27, n. 8, p. N.PAG, doi. 10.3390/molecules27082582
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- Article
Molecular Dynamic Simulations to Probe Stereoselectivity of Tiagabine Binding with Human GAT1.
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- Molecules, 2020, v. 25, n. 20, p. 4745, doi. 10.3390/molecules25204745
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- Article
Prediction of Premature Termination Codon Suppressing Compounds for Treatment of Duchenne Muscular Dystrophy Using Machine Learning.
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- Molecules, 2020, v. 25, n. 17, p. 3886, doi. 10.3390/molecules25173886
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- Article
Data and Text Mining Help Identify Key Proteins Involved in the Molecular Mechanisms Shared by SARS-CoV-2 and HIV-1.
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- Molecules, 2020, v. 25, n. 12, p. 2944, doi. 10.3390/molecules25122944
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- Article
How Sure Can We Be about ML Methods-Based Evaluation of Compound Activity: Incorporation of Information about Prediction Uncertainty Using Deep Learning Techniques.
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- Molecules, 2020, v. 25, n. 6, p. 1452, doi. 10.3390/molecules25061452
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- Article
Large-Scale Virtual Screening Against the MET Kinase Domain Identifies a New Putative Inhibitor Type.
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- Molecules, 2020, v. 25, n. 4, p. 938, doi. 10.3390/molecules25040938
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- Article
A Chemosensory GPCR as a Potential Target to Control the Root-Knot Nematode Meloidogyne incognita Parasitism in Plants.
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- Molecules, 2019, v. 24, n. 20, p. 3798, doi. 10.3390/molecules24203798
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- Article
SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces.
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- Journal of Molecular Modeling, 2008, v. 14, n. 5, p. 393, doi. 10.1007/s00894-008-0286-z
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- Article
Exploring the binding pocket for pyridopyrimidine ligands at the CCK1 receptor by molecular docking.
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- Journal of Molecular Modeling, 2008, v. 14, n. 4, p. 303, doi. 10.1007/s00894-008-0271-6
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- Article
Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment.
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- Journal of Molecular Modeling, 2008, v. 14, n. 2, p. 135, doi. 10.1007/s00894-007-0257-9
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- Article
Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 12, p. 1165, doi. 10.1007/s10822-016-9985-1
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- Article
Arginine 197 of the cholecystokinin-A receptor binding site interacts with the sulfate of the peptide agonist cholecystokinin.
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- Protein Science: A Publication of the Protein Society, 1999, v. 8, n. 11, p. 2347, doi. 10.1110/ps.8.11.2347
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- Article
GPCRs from fusarium graminearum detection, modeling and virtual screening - the search for new routes to control head blight disease.
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- BMC Bioinformatics, 2016, v. 17, p. 39, doi. 10.1186/s12859-016-1342-9
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- Article
Structural insight into the catalytic mechanism and inhibitor binding of aminopeptidase A.
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- Biochemical Journal, 2020, v. 477, n. 21, p. 4133, doi. 10.1042/BCJ20200307
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- Article
Molecular simulations using spherical harmonics.
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- Chinese Journal of Chemistry, 2003, v. 21, n. 10, p. 1252, doi. 10.1002/cjoc.20030211004
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- Article
Two New 1,3,4-Oxadiazoles With Effective Antifungal Activity Against Candida albicans.
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- Frontiers in Microbiology, 2019, p. 1, doi. 10.3389/fmicb.2019.02130
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- Article
New Binding Site Conformations of the Dengue Virus NS3 Protease Accessed by Molecular Dynamics Simulation.
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- PLoS ONE, 2013, v. 8, n. 8, p. 1, doi. 10.1371/journal.pone.0072402
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- Article
Selection of potential anti-adhesion drugs by in silico approaches targeted to ALS3 from Candida albicans.
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- Biotechnology Letters, 2019, v. 41, n. 12, p. 1391, doi. 10.1007/s10529-019-02747-6
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- Article
Role of the Sortase A in the Release of Cell-Wall Proteinase PrtS in the Growth Medium of Streptococcus thermophilus 4F44.
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- Microorganisms, 2021, v. 9, n. 11, p. 2380, doi. 10.3390/microorganisms9112380
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- Article
New insights into the human 5-HT;<sub>4</sub> receptor binding site: exploration of a hydrophobic pocket.
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- British Journal of Pharmacology, 2004, v. 143, n. 3, p. 361, doi. 10.1038/sj.bjp.0705950
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- Article
New approach for representation of molecular surface.
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- Journal of Computational Chemistry, 1998, v. 19, n. 16, p. 1805, doi. 10.1002/(SICI)1096-987X(199812)19:16<1805::AID-JCC2>3.0.CO;2-P
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- Article
Quantum mechanical computations on very large molecular systems: The local self-consistent field method.
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- Journal of Computational Chemistry, 1994, v. 15, n. 3, p. 269, doi. 10.1002/jcc.540150303
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- Article
Modeling and minimizing CAPRI round 30 symmetrical protein complexes from CASP-11 structural models.
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- Proteins, 2017, v. 85, n. 3, p. 463, doi. 10.1002/prot.25182
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- Article
Exploring c-Met kinase flexibility by sampling and clustering its conformational space.
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- Proteins, 2012, v. 80, n. 4, p. 1227, doi. 10.1002/prot.24021
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- Article
Induced fit in liver X receptor beta: A molecular dynamics-based investigation.
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- Proteins, 2008, v. 72, n. 3, p. 873, doi. 10.1002/prot.21977
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- Article
Fungi Tryptophan Synthases: What Is the Role of the Linker Connecting the α and β Structural Domains in Hemileia vastatrix TRPS? A Molecular Dynamics Investigation.
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- Molecules, 2024, v. 29, n. 4, p. 756, doi. 10.3390/molecules29040756
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- Article
A new class of peptides from wasp venom: a pathway to antiepileptic/neuroprotective drugs.
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- Brain Communications, 2023, v. 5, n. 1, p. 1, doi. 10.1093/braincomms/fcad016
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- Article
Involvement of arginine 878 together with Ca<sup>2+</sup> in mouse aminopeptidase A substrate specificity for N-terminal acidic amino-acid residues.
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- PLoS ONE, 2017, v. 12, n. 9, p. 1, doi. 10.1371/journal.pone.0184237
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- Article
Early events in the folding of an amphipathic peptide: A multinanosecond molecular dynamics study.
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- Proteins, 1999, v. 36, n. 4, p. 383, doi. 10.1002/(SICI)1097-0134(19990901)36:4<383::AID-PROT2>3.0.CO;2-P
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Molecular-evaluated and explainable drug repurposing for COVID-19 using ensemble knowledge graph embedding.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-30095-z
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- Article
Characterization of a relaxase belonging to the MOB<sub>T</sub> family, a widespread family in Firmicutes mediating the transfer of ICEs.
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- Mobile DNA, 2019, v. 10, n. 1, p. N.PAG, doi. 10.1186/s13100-019-0160-9
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- Article
Antifungal activity of two oxadiazole compounds for the paracoccidioidomycosis treatment.
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- PLoS Neglected Tropical Diseases, 2019, v. 13, n. 6, p. 1, doi. 10.1371/journal.pntd.0007441
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- Article
Modeling enzyme-inhibitor interactions in serine proteases.
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- International Journal of Quantum Chemistry, 1999, v. 74, n. 3, p. 299, doi. 10.1002/(SICI)1097-461X(1999)74:3<299::AID-QUA3>3.0.CO;2-K
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- Article
Molecular orbital calculations on the conformation of polypeptides and proteins. VIII. The conformational energy maps and stereochemical rotational slates of the asparaginyl, glutaminyl aspartyl and glutamyl residues.
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- Biopolymers, 1971, v. 10, n. 9, p. 1649, doi. 10.1002/bip.360100918
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Molecular orbital calculations on the conformation of polypeptides and proteins. V. Conformational energy maps and stereochemical rotational states of aliphatic residues.
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- Biopolymers, 1971, v. 10, n. 3, p. 491, doi. 10.1002/bip.360100306
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Molecular orbital calculations on the conformation of polypeptides and proteins. II. Conformational energy maps and stereochemical rotational states of aromatic residues.
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- Biopolymers, 1971, v. 10, n. 1, p. 107, doi. 10.1002/bip.360100109
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- Article
Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus.
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- PLoS ONE, 2015, v. 10, n. 11, p. 1, doi. 10.1371/journal.pone.0142926
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Ammonia channeling in bacterial glucosamine-6-phosphate synthase (Glms): Molecular dynamics simulations and kinetic studies of protein mutants
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- FEBS Letters, 2007, v. 581, n. 16, p. 2981, doi. 10.1016/j.febslet.2007.05.068
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- Article