Towards the discovery of molecules with anti-COVID-19 activity: Relationships between screening and docking results by Dmytro Anokhin, Sergiy Kovalenko, Pavlo Trostianko, Alexander Kyrychenko, Anton Zakharov, Tetiana Zubatiuk, Volodymyr Ivanov, Oleg Kalugin

Subjects: “…qsar…”
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THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS by Olasupo Sabitu Babatunde Babatunde, Adamu Uzairu, Gideon Adamu Shallangwa, Sani Uba

Subjects: “…Serotonin; antipsychotic; QSAR; Descriptors; Model…”
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Exploring QSAR for Antimalarial Activities and Drug Distribution within Blood of a Series of 4-Aminoquinoline Drugs Using Genetic-MLR by Amir Najafi, Soheil Sobhanardakani, Mehdi Marjani

“…Malaria has been one of the most significant public health problems for centuries. QSAR modeling of the antimalarial activity and blood-to-plasma concentration ratio of Chloroquine and a new series of 4-aminoquinoline derivatives were developed using genetic algorithms with multiple linear regression (GA-MLR) method. …”
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Quantitative Structure–Activity Relationship (QSAR) Modeling of Chiral CCR2 Antagonists with a Multidimensional Space of Novel Chirality Descriptors by Ramanathan Natarajan, Ganapathy S. Natarajan, Subhash C. Basak

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Machine learning based QSAR and Molecular Dynamics simulations in the structural design and mechanism of action of imidazole derivatives with anti-melanoma activity by Rosalvo Ferreira de Oliveira Neto, Sérgio Ruschi Bergamachi Silva, Cintia Emi Yanaguibashi Leal, Edilson Beserra de Alencar Filho

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3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds by Shunlai Li, Rutao Zhang, Hongguang Du

“…Self-organizing molecular field analysis (SOMFA) (a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method) is used to study the structure-activity correlation of 3-pyrrole substituted indolin-2-ones VEGFR-2 inhibitors. …”
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Rational design of novel phenol ether derivatives as non-covalent proteasome inhibitors through 3D-QSAR, molecular docking and ADMET prediction by Miao Yuan, Hanwen Ji, Fengxin Sun, Qiang Chen, Ping Cheng

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Vulcanização com óleos vegetais: Relações quantitativas estrutura-atividade e análise qualitativa by Helson Moreira da Costa, Valéria Dutra Ramos, Caio Daflon Martins

Subjects: “…Modelagem Molecular. Propriedades QSAR…”
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PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA by Adolfo E. Ensuncho, Diana B. Ramírez, Jesús M. López

“…In this sense, the QSAR models developed could be used to anticipate toxicity profiles and evaluate the chemical hazard of the studied substances.…”
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Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis by Yakubu Ya'u Muhammad, Adamu Uzairu

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Computational design of potent dimeric phenylthiazole NS5A inhibitors for hepatitis C virus by Wissal Liman, Mehdi Oubahmane, Nouhaila Ait Lahcen, Ismail Hdoufane, Driss Cherqaoui, Rachid Daoud, Achraf El Allali

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3D-QSAR, design, molecular docking and dynamics simulation studies of novel 6-hydroxybenzothiazole-2-carboxamides as potentially potent and selective monoamine oxidase B inhibitors by Dong Xie, Dong Xie, Yongzheng Tian, Li Cao, Penghang Guo, Penghang Guo, Zhibiao Cai, Jie Zhou

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IN SILICO ELUCIDATION OF SOME QUINOLINE DERIVATIVES WITH POTENT ANTI-BREAST CANCER ACTIVITIES. by Momohjimoh Idris Ovaku, Stephen Eyije Abech, Gideon Adamu Shallangwa, Adamu Uzairu

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Harnessing the Power of Machine Learning Guided Discovery of NLRP3 Inhibitors Towards the Effective Treatment of Rheumatoid Arthritis by Sidra Ilyas, Abdul Manan, Chanyoon Park, Hee-Geun Jo, Donghun Lee

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Molecular docking and quantitative structure-activity relationships for a series of Trypanosoma cruzi dihydroorotate dehydrogenase inhibitors by Gabriela Ciffeli de Jesus, Tatiana Santana Ribeiro, Adriano D. Andricopulo, Leonardo Luiz Gomes Ferreira

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The potential of Curcuma longa L. bioactive compounds as RSK inhibitors for the treatment of prostate cancer: in silico study by Olusola Olalekan Elekofehinti, Foluso Adeola Taiwo, Moses Orimoloye Akinjiyan, Ifeoluwa Rachael Adetoyi, Folasade Oluwatobiloba Ayodeji, Adedotun Olayemi Oluwatuyi, Oluwapelumi Nifesimi Akintoye, Idayat Oyinkansola Kehinde, Bolanle Esther Adedapo, Opeyemi Iwaloye

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Machine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs by Arkaprava Banerjee, Kunal Roy

Subjects: “…QSAR…”
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QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE by Ibrahim Tijjani Ibrahim, Adamu Uzairu, Balarabe Sagagi

Subjects: “…QSAR…”
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Computational studies and structural insights for discovery of potential natural aromatase modulators for hormone-dependent breast cancer by Snehal Aditya Arvindekar, Sanket Rathod, Prafulla Balkrishna Choudhari, Pradnya Kiran Mane, Aditya Umesh Arvindekar, Suraj Narayan Mali, Bapu Thorat

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Global Assessment of Emerging Contaminant Removal in Wastewater Treatment Plants: <i>In Silico</i> Hazard Screening and Risk Evaluation by Arianna Sgariboldi, Elena Posté, Nicola Chirico, Alessandro Sangion, Marco Evangelista, Cristiana Morosini, Andrea Re, Vincenzo Torretta, Ester Papa

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