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Academic Journal

Computational approaches in drug chemistry leveraging python powered QSPR study of antimalaria compounds by using artificial neural networks.

Authors : Ahmed W; Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Lahore, Pakistan. .; Department of Mathematics, University of Sialkot, Sialkot, 51310, Pakistan. .

Subjects: Antimalarials*/Antimalarials*/Antimalarials*/chemistry ; Antimalarials*/Antimalarials*/Antimalarials*/pharmacology ; Neural Networks, Computer*

Source: Scientific reports [Sci Rep] 2025 Jun 02; Vol. 15 (1), pp. 19307. Date of Electronic Publication: 2025 Jun 02.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Academic Journal

QSPR and QSTR analysis to explore pharmacokinetic and toxicity properties of antifungal drugs through topological descriptors.

Authors : Tamilarasi W; Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Chennai Campus, Vandalur-Kelambakkam Road, Chennai, Tamil Nadu, 600127, India.; Balamurugan BJ

Subjects: Antifungal Agents*/Antifungal Agents*/Antifungal Agents*/pharmacokinetics ; Antifungal Agents*/Antifungal Agents*/Antifungal Agents*/chemistry ; Antifungal Agents*/Antifungal Agents*/Antifungal Agents*/toxicity

Source: Scientific reports [Sci Rep] 2025 May 23; Vol. 15 (1), pp. 18020. Date of Electronic Publication: 2025 May 23.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Academic Journal

Predicting tuberculosis drug properties using extended energy based topological indices via a python driven QSPR approach.

Authors : Naz K; Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Islamabad, Pakistan.; Bilal HM

Subjects: Antitubercular Agents*/Antitubercular Agents*/Antitubercular Agents*/chemistry ; Antitubercular Agents*/Antitubercular Agents*/Antitubercular Agents*/pharmacology ; Quantitative Structure-Activity Relationship*

Source: Scientific reports [Sci Rep] 2025 May 05; Vol. 15 (1), pp. 15642. Date of Electronic Publication: 2025 May 05.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Academic Journal

Physicochemical profiling and ranking of parkinson's disease drugs through QSPR and Fuzzy TOPSIS analysis.

Authors : Chen Y; Department of Neurology, Nanjing Pukou Hospital of TCM, Nanjing, China.; Rauf A

Subjects: Parkinson Disease*/Parkinson Disease*/Parkinson Disease*/drug therapy ; Antiparkinson Agents*/Antiparkinson Agents*/Antiparkinson Agents*/chemistry ; Antiparkinson Agents*/Antiparkinson Agents*/Antiparkinson Agents*/therapeutic use

Source: Scientific reports [Sci Rep] 2025 May 03; Vol. 15 (1), pp. 15527. Date of Electronic Publication: 2025 May 03.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Academic Journal

Quantitative structure-activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes.

Authors : Hamzehali H; Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran.; Lotfi S

Subjects: Quantitative Structure-Activity Relationship* ; Leukemia, Myelogenous, Chronic, BCR-ABL Positive*/Leukemia, Myelogenous, Chronic, BCR-ABL Positive*/Leukemia, Myelogenous, Chronic, BCR-ABL Positive*/drug therapy; Humans

Source: Scientific reports [Sci Rep] 2022 Dec 15; Vol. 12 (1), pp. 21708. Date of Electronic Publication: 2022 Dec 15.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Academic Journal

Aryl-quinoline-4-carbonyl hydrazone bearing different 2-methoxyphenoxyacetamides as potent α-glucosidase inhibitors; molecular dynamics, kinetic and structure-activity relationship studies.

Authors : Hamedifar H; CinnaGen Medical Biotechnology Research Center, Alborz University of Medical Sciences, Karaj, Iran.; CinnaGen Research and Production Co., Alborz, Iran.

Subjects: Diabetes Mellitus, Type 2* ; Quinolines*/Quinolines*/Quinolines*/chemistry; Humans

Source: Scientific reports [Sci Rep] 2024 Jan 03; Vol. 14 (1), pp. 388. Date of Electronic Publication: 2024 Jan 03.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Academic Journal

On QSPR analysis of pulmonary cancer drugs using python-driven topological modeling.

Authors : Qin H; Department of Rehabilitation Medicine, The Affiliated Hospital of Youjiang Medical University for Nationalities, Baise, China.; Key Laboratory of Research and Development on Clinical Molecular Diagnosis for High-Incidence Diseases of Baise, Baise, Guangxi, China.

Subjects: Lung Neoplasms*/Lung Neoplasms*/Lung Neoplasms*/drug therapy ; Antineoplastic Agents*/Antineoplastic Agents*/Antineoplastic Agents*/chemistry ; Antineoplastic Agents*/Antineoplastic Agents*/Antineoplastic Agents*/therapeutic use

Source: Scientific reports [Sci Rep] 2025 Feb 01; Vol. 15 (1), pp. 3965. Date of Electronic Publication: 2025 Feb 01.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Academic Journal

Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis.

Authors : Arockiaraj M; Department of Mathematics, Loyola College, Chennai, 600034, India. .; Jeni Godlin JJ

Source: Scientific reports [Sci Rep] 2025 Jan 29; Vol. 15 (1), pp. 3639. Date of Electronic Publication: 2025 Jan 29.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Academic Journal

Machine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs.

Authors : Banerjee A; Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700 032, India.; Roy K

Subjects: Machine Learning* ; Quantitative Structure-Activity Relationship*; Humans

Source: Scientific reports [Sci Rep] 2025 Jan 04; Vol. 15 (1), pp. 808. Date of Electronic Publication: 2025 Jan 04.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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Academic Journal

Lead optimization of novel quinolone chalcone compounds by a structure-activity relationship (SAR) study to increase efficacy and metabolic stability.

Authors : Knockleby J; Health Science North Research Institute, 56 Walford Road, Sudbury, ON, P3E 2H3, Canada.; Department of Chemistry and Biochemistry, Laurentian University, 935 Ramsey Lake Road, Sudbury, ON, P3E 2C6, Canada.

Subjects: Structure-Activity Relationship*; Chalcones/Chalcones/Chalcones/*chemistry ; Drug Design/Drug Design/Drug Design/*methods

Source: Scientific reports [Sci Rep] 2021 Nov 03; Vol. 11 (1), pp. 21576. Date of Electronic Publication: 2021 Nov 03.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited

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نتائج البحث

فلترة النتائج

Computational approaches in drug chemistry leveraging python powered QSPR study of antimalaria compounds by using artificial neural networks.

QSPR and QSTR analysis to explore pharmacokinetic and toxicity properties of antifungal drugs through topological descriptors.

Predicting tuberculosis drug properties using extended energy based topological indices via a python driven QSPR approach.

Physicochemical profiling and ranking of parkinson's disease drugs through QSPR and Fuzzy TOPSIS analysis.

Quantitative structure-activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes.

Aryl-quinoline-4-carbonyl hydrazone bearing different 2-methoxyphenoxyacetamides as potent α-glucosidase inhibitors; molecular dynamics, kinetic and structure-activity relationship studies.

On QSPR analysis of pulmonary cancer drugs using python-driven topological modeling.

Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis.

Machine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs.

Lead optimization of novel quinolone chalcone compounds by a structure-activity relationship (SAR) study to increase efficacy and metabolic stability.

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