Using QSAR to predict polymer-drug interactions for drug delivery by Alison W. Xin, Edgardo Rivera-Delgado, Horst A. von Recum

“…Around 600 experimental affinities between cyclodextrin and guest molecules were cleaned and imported from published research. The software PaDEL-Descriptor calculated over 1,000 chemical descriptors for each molecule, which were then analyzed with R to create several QSARs with different statistical methods. …”
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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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AISMPred: A Machine Learning Approach for Predicting Anti-Inflammatory Small Molecules by Subathra Selvam, Priya Dharshini Balaji, Honglae Sohn, Thirumurthy Madhavan

“…We computed two distinct types of molecular descriptors using PaDEL and Mordred tools. Subsequently, these descriptors were concatenated to form a hybrid feature set. …”
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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, 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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Open-source QSAR models for pKa prediction using multiple machine learning approaches by Kamel Mansouri, Neal F. Cariello, Alexandru Korotcov, Valery Tkachenko, Chris M. Grulke, Catherine S. Sprankle, David Allen, Warren M. Casey, Nicole C. Kleinstreuer, Antony J. Williams

“…Continuous molecular descriptors, binary fingerprints, and fragment counts were generated using PaDEL, and pKa prediction models were created using three machine learning methods, (1) support vector machines (SVM) combined with k-nearest neighbors (kNN), (2) extreme gradient boosting (XGB) and (3) deep neural networks (DNN). …”
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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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NeuTox 2.0: A hybrid deep learning architecture for screening potential neurotoxicity of chemicals based on multimodal feature fusion by Xudi Pang, Xuejun He, Ying Yang, Ling Wang, Yuzhen Sun, Huiming Cao, Yong Liang

“…In the BBB dataset, although it does not outperform the PaDEL descriptor model, its performance closely approximates that of the top single-modal model. …”
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Application of a developed triple-classification machine learning model for carcinogenic prediction of hazardous organic chemicals to the US, EU, and WHO based on Chinese database by Ning Hao, Peixuan Sun, Wenjin Zhao, Xixi Li

“…A total of 1444 descriptors of 118 hazardous organic chemicals were calculated by Discovery Studio 2020, Sybyl X-2.0 and PaDEL-Descriptor software. The constructed carcinogenicity TCP model was evaluated through five model evaluation indicators (i.e., Accuracy, Precision, Recall, F1 Score and AUC). …”
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Efficacy and Toxicity Evaluation of Bepotastine Besilate 1.5% Preservative-Free Eye Drops Vs Olopatadine Hydrochloride 0.2% Bak-Preserved Eye Drops in Patients with Allergic Conjun... by Marini MC, Berra ML, Girado F, Albera PA, del Papa MS, Passerini MS, Aguilar AJ

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Marine algal flora of Graciosa Island, Azores by Ana I. Neto, Manuela I. Parente, Andrea Z. Botelho, Afonso C. L. Prestes, Roberto Resendes, Pedro Afonso, Nuno V. Álvaro, David Milla-Figueras, Raul M. A. Neto, Ian Tittley, Ignacio Moreu

“…To overcome this, a thorough investigation under the Expedition “GRACIOSA/2004”, the Campaigns “PADEL/2006”, “MACROBIOLMOL/2014” and “PIMA-BALA/2017” involving sample collecting and presence data recording, was undertaken over an area of 19 km2 encompassing littoral and sublittoral levels down to about 40 m around the Island. …”
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Prediction of degradability of micropollutants by sonolysis in water with QSPR - a case study on phenol derivates by Judith Glienke, Willy Schillberg, Michael Stelter, Patrick Braeutigam

“…QSPR modelling was then executed using the software PaDEL for descriptor calculation and the software QSARINS for the overall modelling process including genetic algorithm (GA) and multiple linear regression (MLR). …”
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Machine learning and molecular docking prediction of potential inhibitors against dengue virus by George Hanson, Joseph Adams, Daveson I. B. Kepgang, Luke S. Zondagh, Lewis Tem Bueh, Andy Asante, Soham A. Shirolkar, Maureen Kisaakye, Hem Bondarwad, Olaitan I. Awe

“…This study aims to identify novel potential inhibitors of the Dengue virus (DENV) using an integrative drug discovery approach encompassing machine learning and molecular docking techniques.MethodUtilizing a dataset of 21,250 bioactive compounds from PubChem (AID: 651640), alongside a total of 1,444 descriptors generated using PaDEL, we trained various models such as Support Vector Machine, Random Forest, k-nearest neighbors, Logistic Regression, and Gaussian Naïve Bayes. …”
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C. Sallustius Crispus, prvi guverner v provinci Africa Nova ter geografska razprostranjenost gentilicija Sallustius v rimski Afriki by Jerzy Kolendo

“…Večkrat so si novi državljani gentilicij lahko izbirali; izbor je teoretično lahko padel na ime Sallustius, ki je bilo v Afriki popularno. …”
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