Computational evaluation of some compounds as potential anti-breast cancer agents by Momohjimoh Ovaku Idris, Stephen Eyije Abechi, Gideon Adamu Shallangwa

“…The molecular descriptors were calculated with the aid of PaDel descriptor software. The dataset was curated and then divided into training and test set that was used to generate and validate the model. …”
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Multivariate Approaches in Quantitative Structure–Property Relationships Study for the Photostability Assessment of 1,4-Dihydropyridine Derivatives by Martina Chieffallo, Michele De Luca, Fedora Grande, Maria Antonietta Occhiuzzi, Miyase Gözde Gündüz, Antonio Garofalo, Giuseppina Ioele

“…The results were confirmed by the HPLC-DAD method. PaDEL-Descriptor software was used to calculate molecular descriptors and fingerprints related to the chemical structures. …”
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Langobardski vojvode in politika Bizanca do langobardske vojvodine by Mario Brozzi

“…Odtlej sta vladala dva patriarha, ortodoksni in shizmatični. Gisulf je padel v bitki z Avari 610. Avtor domneva, da je avarski vpad, uničenje trdnjav in strašen pokol morda povezan z nesoglasji med vojvodo in kraljem. …”
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Pharmacophore, QSAR, molecular docking, molecular dynamics and ADMET study of trisubstituted benzimidazole derivatives as potent anti-tubercular agents by Anguraj Moulishankar, T. Sundarrajan

“…Molecular descriptors were computed using PaDEL-descriptor software and the ChemDes web server. …”
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Energy coupling and stoichiometry of Zn2+/H+ antiport by the prokaryotic cation diffusion facilitator YiiP by Adel Hussein, Shujie Fan, Maria Lopez-Redondo, Ian Kenney, Xihui Zhang, Oliver Beckstein, David L Stokes

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Molecular Docking Suggests the Targets of Anti-Mycobacterial Natural Products by Rafael Baptista, Sumana Bhowmick, Jianying Shen, Luis A. J. Mur

“…The docking scores/binding free energies were predicted and calculated using AutoDock Vina along with physicochemical and structural properties of the NPs, using PaDEL descriptors. These were compared to the established inhibitor (control) drugs for each mycobacterial target. …”
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In silico modeling of tetraoxane-8-aminoquinoline hybrids active against Plasmodium falciparum by Aliyu Wappah Mahmud, Gideon Adamu Shallangwa, Adamu Uzairu

“…Results Descriptors of the compounds were calculated using the PaDEL-Descriptor software, and Genetic Function Algorithm (GFA) was used to select descriptors and build the model. …”
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Computational and pharmacokinetics studies of 1,3-dimethylbenzimidazolinone analogues of new proposed agent against Alzheimer's disease by Abduljelil Ajala, Adamu Uzairu, Gideon Adamu. Shallangwa, Stephen Eyije. Abechi

“…Spartan’14 software was used to optimize the structures using density functional theory (DFT). The PaDEL software was used to generate the descriptors. …”
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QSAR AND MOLECULAR DOCKING STUDY OF GONADOTROPIN-RELEASING HORMONE RECEPTOR INHIBITORS by David Ebuka Arthur, Mahmoud E.S. Soliman, Shola Elijah Adeniji, Oluwaseye Adedirin, Florence Peter

“…The parameters for QSAR model validation and ability to predict activities of future chemicals (internal robustness, exclusion of chance correlation, external predictivity, applicability domain) are presented in the work, while the molecular descriptors used for the model were calculated using the free PaDEL-Descriptor software. Other important information regarding the model was done with the aid of the QSARINS. …”
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Quantitative structure-activity relationship (QSAR) modelling study of some novel carboxamide series as new anti-tubercular agents by Mustapha Abdullahi, Shola Elijah Adeniji, David Ebuka Arthur, Shuaibu Musa

“…The diverse chemometric descriptors were computed from the optimized structures using the PaDEL descriptors software, and the division of the dataset into training and test sets was done based on Kennard-Stone’s algorithm. …”
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Search for Novel Lead Inhibitors of Yeast Cytochrome bc1, from Drugbank and COCONUT by Ozren Jović, Tomislav Šmuc

“…The introduced drug repurposing pipeline consists of compound similarity with C3 fungicides and molecular docking (MD) simulations with final QM/MM binding energy determination, while aiming for potential novel chromophores and perserving at least an amide (R1HN(C=O)R2) or ester functional group of almost all up to date C3 fungicides. 3D descriptors used for a similarity test were based on the 280 most stable Padel descriptors. Hit compounds that passed fingerprint and 3D descriptor similarity condition and had either an amide or an ester group were submitted to docking where they further had to satisfy both Chemscore fitness and specific conformation constraints. …”
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In silico studies of novel pyrazole-furan and pyrazole-pyrrole carboxamide as fungicides against Sclerotinia sclerotiorum by Yusuf Isyaku, Adamu Uzairu, Sani Uba

“…Using Spartan 14 software, optimization of the compounds was performed at the DFT/B3LYP/6-31G* quantum mechanical method. PaDEL descriptor software was used to calculate the molecular descriptors, and a Generic Function Approximation (GFA) was employed to generate the model. …”
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QSAR studies on some C14-urea tetrandrine compounds as potent anti-cancer against Leukemia cell line (K562) by Abdullahi Mustapha, Gideon Shallangwa, Muhammad Tukur Ibrahim, Abdullahi Umar Bello, David Arthur Ebuka, Adamu Uzairu, Paul Mamza

“…The molecular descriptors were calculated using Padel- software, and the results were divided in to training and test set. …”
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QSAR, molecular docking, and design of novel 4-(N,N-diarylmethyl amines) Furan-2(5H)-one derivatives as insecticides against Aphis craccivora by Yusuf Isyaku, Adamu Uzairu, Sani Uba, Muhammad Tukur Ibrahim, Abdullahi Bello Umar

“…Optimization of the compounds was performed with the aid of Spartan 14 software using DFT/B3LYP/6-31G** quantum mechanical method. Using PaDel descriptor software to calculate the descriptors, Generic Function Approximation (GFA) was employed to generate the model. …”
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Deporte de ocio en España: epidemiología de las lesiones y sus consecuencias by Carlos García González, Romana Albaladejo Vicente, Rosa Villanueva Orbáiz, Enrique Navarro Cabello

“…Asimismo, los que más porcentaje de rehabilitación tras lesión requirieron fueron: atletismo (78,9 %), pádel (72,2 %) y tenis (71,7 %). Por último, los que más bajas laborales supusieron fueron: tenis (26,1 %), fútbol sala (26 %) y artes marciales (22,8 %). …”
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OPERA models for predicting physicochemical properties and environmental fate endpoints by Kamel Mansouri, Chris M. Grulke, Richard S. Judson, Antony J. Williams

“…A weighted k-nearest neighbor approach was adopted using a minimum number of required descriptors calculated using PaDEL, an open-source software. The genetic algorithms selected only the most pertinent and mechanistically interpretable descriptors (2–15, with an average of 11 descriptors). …”
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Prediction of Cell-Penetrating Potential of Modified Peptides Containing Natural and Chemically Modified Residues by Vinod Kumar, Vinod Kumar, Piyush Agrawal, Piyush Agrawal, Rajesh Kumar, Rajesh Kumar, Sherry Bhalla, Salman Sadullah Usmani, Salman Sadullah Usmani, Grish C. Varshney, Gajendra P. S. Raghava, Gajendra P. S. Raghava

“…Random Forest model developed by using PaDEL descriptors (combination of 2D, 3D, and fingerprints) achieved maximum accuracy of 95.10%, MCC of 0.90 and AUROC of 0.99 on the main dataset. …”
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Dataset on biochemical inhibiting activities of selected phytochemicals in Azadirachta indica L as potential NS2B–NS3 proteases inhibitors by Abel Kolawole Oyebamiji, Sunday A. Akintelu, Ismail O. Akande, Halleluyah O. Aworinde, Oluwafunmilola A. Adepegba, Emmanuel T. Akintayo, Cecillia O. Akintayo, Banjo Semire, Jonathan O. Babalola

“…The software used were Spartan 14, material studio, Padel, Pymol, Autodock tool, Autodock vina and discovery studio. …”
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The anti-SARS-CoV-2 activity of novel 9, 10-dihydrophenanthrene derivatives: an insight into molecular docking, ADMET analysis, and molecular dynamics simulation by Imane Yamari, Oussama Abchir, Suraj N. Mali, Abdelkbir Errougui, Mohammed Talbi, Mhammed El Kouali, Samir Chtita

“…Molecular descriptors were calculated using ‘PaDEL’ and ‘ChemDes’ software, and then redundant and non-significant descriptors were eliminated by a module in ‘QSARINS ver. 2.2.2’. …”
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In-silico modelling studies on some C14-urea-tetrandrine derivatives as potent anti-cancer agents against prostate (PC3) cell line by Mustapha Abdullahi, Adamu Uzairu, Gideon A. Shallangwa, Paul Mamza, David Ebuka Arthur, Muhammad Tukur Ibrahim

“…Accordingly, the optimized structures were numerically represented by computing diverse molecular descriptors using PaDEL calculator. The entire data set results were divided into training and test set. …”
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