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"In-silico screening of Penicillium janthinellum KTMT5 secondary metabolites against Mycobacterium tuberculosis Ser/Thr kinases
"In-silico screening of Penicillium janthinellum KTMT5 secondary metabolites against Mycobacterium tuberculosis Ser/Thr kinases
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"In-silico screening of Penicillium janthinellum KTMT5 secondary metabolites against Mycobacterium tuberculosis Ser/Thr kinases

Nyambo, Kudakwashe ; Kudzanai Ian Tapfuma ; Adu-Amankwaah, Francis ; Julius, Lauren ; Baatjies, Lucinda ; Govender, Krishna ; Idah Sithole Niang ; Liezel Smith ; Mkhuseli Ngxande ; Vuyo Mavumengwana

Zenodo 2022

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2
In silico prediction and biophysical validation of novel 14-3-3σ homodimer stabilizers
In silico prediction and biophysical validation of novel 14-3-3σ homodimer stabilizers
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In silico prediction and biophysical validation of novel 14-3-3σ homodimer stabilizers

Aljabal, Ghazi ; Aik-Hong Teh ; Beow Keat Yap

Zenodo 2023

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3
New spiropyrrolothiazole derivatives bearing an oxazolone moiety as potential antidiabetic agent: Design, synthesis, crystal structure, Hirshfeld surface analysis, ADME and molecular docking studies
New spiropyrrolothiazole derivatives bearing an oxazolone moiety as potential antidiabetic agent: Design, synthesis, crystal structure, Hirshfeld surface analysis, ADME and molecular docking studies
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New spiropyrrolothiazole derivatives bearing an oxazolone moiety as potential antidiabetic agent: Design, synthesis, crystal structure, Hirshfeld surface analysis, ADME and molecular docking studies

Ben Hammouda, Manel ; Boudriga, Sarra ; Hamden, Khaled ; Askri, Mohedinne ; Knorr, Michael ; Knorr, Michael ; Strohmann, Carsten ; Brieger, Lukas ; Krupp, Anna ; El Hassane, Anouar ; Snoussi, Mejdi ; Aouadi, Kaïss ; Kadri, Adel

Elsevier 2022

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4
In silico design, docking simulation, and ANN-QSAR model for predicting the anticoagulant activity of thiourea isosteviol compounds as FXa inhibitors
In silico design, docking simulation, and ANN-QSAR model for predicting the anticoagulant activity of thiourea isosteviol compounds as FXa inhibitors
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In silico design, docking simulation, and ANN-QSAR model for predicting the anticoagulant activity of thiourea isosteviol compounds as FXa inhibitors

Marcin, Gackowski ; Burhanuddin, Madriwala ; Marcin, Koba

Zenodo 2023

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5
Elucidating molecular mechanisms of protoxin-2 state-specific binding to the human NaV1.7 channel
Elucidating molecular mechanisms of protoxin-2 state-specific binding to the human NaV1.7 channel
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Elucidating molecular mechanisms of protoxin-2 state-specific binding to the human NaV1.7 channel

Ngo, Khoa ; Lopez Mateos, Diego ; Han, Yanxiao ; Rouen, Kyle ; Ahn, Surl-Hee ; Wulff, Heike ; Clancy, Colleen ; Yarov-Yarovoy, Vladimir ; Vorobyov, Igor

Dryad 2023

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6
Ecotoxicological modelling of EDCs to Danio rerio via machine learning approach and toxicity study
Ecotoxicological modelling of EDCs to Danio rerio via machine learning approach and toxicity study
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Ecotoxicological modelling of EDCs to Danio rerio via machine learning approach and toxicity study

Italiya, Gopal ; Sangeetha Subramanian

Science Data Bank 2024

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7
Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
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Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain

Spiwok, Vojtech ; Solanke, Charles Oluremi ; Trapl, Dalibor ; Šućur, Zoran ; Mareška, Václav ; Tvaroška, Igor

Materials Cloud 2019

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8
Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
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Atomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain

Spiwok, Vojtěch ; Solanke, Charles Oluremi ; Trapl, Dalibor ; Šućur, Zoran ; Mareška, Václav ; Tvaroška, Igor

Materials Cloud 2019

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9
Dateset of in silico investigations on protein_protein Interaction of GST isoforms with ASK1 and JNK1
Dateset of in silico investigations on protein_protein Interaction of GST isoforms with ASK1 and JNK1
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Dateset of in silico investigations on protein_protein Interaction of GST isoforms with ASK1 and JNK1

Uppugunduri Satyanarayana Chakradhara Rao ; Jayaraman Muthukumaran ; Shannon, Robin ; Santos-Silva Teresa ; Ansari, Marc

Zenodo 2020

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10
Dataset for molecular simulations of human IRE1 tetramer models
Dataset for molecular simulations of human IRE1 tetramer models
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Dataset for molecular simulations of human IRE1 tetramer models

Carlesso, Antonio ; Hörberg, Johanna ; Reymer, Anna ; Eriksson, Leif A.

Zenodo 2020

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