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Wyświetlanie 1-20 z 28736
Tytuł:
Stability of Prediction in Production ADMET Models as a Function of Version: Why and When Predictions Change.
Autorzy:
Sheridan RP; Computational and Structural Chemistry, Merck & Co., Inc., Kenilworth, New Jersey 07033, United States.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2022 Aug 08; Vol. 62 (15), pp. 3477-3485. Date of Electronic Publication: 2022 Jul 18.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Quantitative Structure-Activity Relationship*
Czasopismo naukowe
Szczegóły
Tytuł:
Predicting Bile and Lipid Interaction for Drug Substances.
Autorzy:
Schlauersbach J; Institute for Pharmacy and Food Chemistry, University of Wuerzburg, Am Hubland, DE-97074 Wuerzburg, Germany.
Kehrein J; Institute for Pharmacy and Food Chemistry, University of Wuerzburg, Am Hubland, DE-97074 Wuerzburg, Germany.
Hanio S; Institute for Pharmacy and Food Chemistry, University of Wuerzburg, Am Hubland, DE-97074 Wuerzburg, Germany.
Galli B; Novartis Pharma AG, Lichtstrasse 35, CH-4056 Basel, Switzerland.
Harlacher C; Novartis Pharma AG, Lichtstrasse 35, CH-4056 Basel, Switzerland.
Heidenreich C; Institute for Pharmacy and Food Chemistry, University of Wuerzburg, Am Hubland, DE-97074 Wuerzburg, Germany.
Lenz B; Institute for Pharmacy and Food Chemistry, University of Wuerzburg, Am Hubland, DE-97074 Wuerzburg, Germany.
Sotriffer C; Institute for Pharmacy and Food Chemistry, University of Wuerzburg, Am Hubland, DE-97074 Wuerzburg, Germany.
Meinel L; Institute for Pharmacy and Food Chemistry, University of Wuerzburg, Am Hubland, DE-97074 Wuerzburg, Germany.; Helmholtz Institute for RNA-based Infection Biology (HIRI), Josef-Schneider-Straße 2/D15, DE-97080 Wuerzburg, Germany.
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Źródło:
Molecular pharmaceutics [Mol Pharm] 2022 Aug 01; Vol. 19 (8), pp. 2868-2876. Date of Electronic Publication: 2022 Jul 01.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Bile*
Quantitative Structure-Activity Relationship*
Drug Interactions ; Hydrogen Bonding ; Lipids
Czasopismo naukowe
Szczegóły
Tytuł:
Yes SIR! On the structure-inactivity relationships in drug discovery.
Autorzy:
López-López E; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City 04510, Mexico; Department of Chemistry and Graduate Program in Pharmacology, Center for Research and Advanced Studies of the National Polytechnic Institute, Mexico City 07000, Mexico. Electronic address: .
Fernández-de Gortari E; Department of Nanosafety, International Iberian Nanotechnology Laboratory, Braga 4715-330, Portugal.
Medina-Franco JL; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City 04510, Mexico. Electronic address: .
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Źródło:
Drug discovery today [Drug Discov Today] 2022 Aug; Vol. 27 (8), pp. 2353-2362. Date of Electronic Publication: 2022 May 11.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Drug Discovery*
Quantitative Structure-Activity Relationship*
Chemistry, Pharmaceutical
Czasopismo naukowe
Szczegóły
Tytuł:
New QSPRs for Liquid Heat Capacity.
Autorzy:
Bloxham J; Department of Chemical Engineering, Brigham Young University, Engineering Building, Rm 330, Provo, Utah, 84602, United States.
Hill D; Department of Chemical Engineering, Brigham Young University, Engineering Building, Rm 330, Provo, Utah, 84602, United States.
Giles NF; Department of Chemical Engineering, Brigham Young University, Engineering Building, Rm 330, Provo, Utah, 84602, United States.
Knotts TA 4th; Department of Chemical Engineering, Brigham Young University, Engineering Building, Rm 330, Provo, Utah, 84602, United States.
Wilding WV; Department of Chemical Engineering, Brigham Young University, Engineering Building, Rm 330, Provo, Utah, 84602, United States.
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Źródło:
Molecular informatics [Mol Inform] 2022 Aug; Vol. 41 (8), pp. e2100255. Date of Electronic Publication: 2022 Feb 10.
Typ publikacji:
Journal Article
MeSH Terms:
Hot Temperature*
Quantitative Structure-Activity Relationship*
Oxygen
Czasopismo naukowe
Szczegóły
Tytuł:
QSAR Evaluations to Unravel the Structural Features in Lysine-Specific Histone Demethylase 1A Inhibitors for Novel Anticancer Lead Development Supported by Molecular Docking, MD Simulation and MMGBSA.
Autorzy:
Jawarkar RD; Department of Medicinal Chemistry and Drug Discovery, Dr Rajendra Gode Institute of Pharmacy, University Mardi Road, Amravati 444603, India.
Bakal RL; Department of Medicinal Chemistry and Drug Discovery, Dr Rajendra Gode Institute of Pharmacy, University Mardi Road, Amravati 444603, India.
Mukherjee N; Department of Microbiology, Ramakrishna Mission Vivekananda Centenary College, Kolkata 700118, India.; Department of Health Sciences, Novel Global Community Educational Foundation, Hebersham, NSW 2770, Australia.
Ghosh A; Microbiology Division, Department of Botany, Gauhati University, Guwahati 781014, India.
Zaki MEA; Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 13318, Saudi Arabia.
Al-Hussain SA; Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 13318, Saudi Arabia.
Al-Mutairi AA; Department of Chemistry, Faculty of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 13318, Saudi Arabia.
Samad A; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tishk International University, Erbil 44001, Iraq.
Gandhi A; Department of Chemistry, Government Arts and Science College, Karur 639005, India.
Masand VH; Department of Chemistry, Vidyabharati Mahavidyalalya, Camp, Amravati 444602, India.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Jul 25; Vol. 27 (15). Date of Electronic Publication: 2022 Jul 25.
Typ publikacji:
Journal Article
MeSH Terms:
Lysine*
Quantitative Structure-Activity Relationship*
Histone Demethylases ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Nitrogen
Czasopismo naukowe
Szczegóły
Tytuł:
Prediction Accuracy of Production ADMET Models as a Function of Version: Activity Cliffs Rule.
Autorzy:
Sheridan RP; Computational and Structural Chemistry, Merck & Co., Inc., Kenilworth, New Jersey 07033, United States.
Culberson JC; Computational and Structural Chemistry, Merck & Co., Inc., Kenilworth, New Jersey 07033, United States.
Joshi E; Computational and Structural Chemistry, Merck & Co., Inc., Kenilworth, New Jersey 07033, United States.
Tudor M; Computational and Structural Chemistry, Merck & Co., Inc., Kenilworth, New Jersey 07033, United States.
Karnachi P; Computational and Structural Chemistry, Merck & Co., Inc., Kenilworth, New Jersey 07033, United States.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2022 Jul 25; Vol. 62 (14), pp. 3275-3280. Date of Electronic Publication: 2022 Jul 07.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Quantitative Structure-Activity Relationship*
Czasopismo naukowe
Szczegóły
Tytuł:
QSAR model and mechanism research on color removal efficiency of dying wastewater by FeCl 3 coagulation.
Autorzy:
Ren Y; School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
Tan Y; School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
Cheng Z; School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
Liu Y; School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
Liu S; School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China.
Shen Z; School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai 200240, China; State Environmental Protection Key Laboratory of Environmental Health Impact Assessment of Emerging Contaminants, Shanghai 200240, China; Shanghai Institute of Pollution Control and Ecological Security, Shanghai 200092, China. Electronic address: .
Fan M; School of Energy Resource and Department of Chemical & Petroleum Engineering, University of Wyoming, Laramie 82071, USA.
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Źródło:
Ecotoxicology and environmental safety [Ecotoxicol Environ Saf] 2022 Jul 15; Vol. 240, pp. 113693. Date of Electronic Publication: 2022 May 30.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Waste Water*/chemistry
Adsorption ; Coloring Agents ; Reproducibility of Results
Czasopismo naukowe
Szczegóły
Tytuł:
Simple method for assessment of activities of thrombin inhibitors through their molecular structure parameters.
Autorzy:
Keshavarz MH; Faculty of Applied Sciences, Malek Ashtar University of Technology, Iran. Electronic address: .
Shirazi Z; Faculty of Applied Sciences, Malek Ashtar University of Technology, Iran.
Mohajeri M; Faculty of Applied Sciences, Malek Ashtar University of Technology, Iran.
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Źródło:
Computers in biology and medicine [Comput Biol Med] 2022 Jul; Vol. 146, pp. 105640. Date of Electronic Publication: 2022 May 17.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Thrombin*
Models, Molecular ; Molecular Structure ; Reproducibility of Results
Czasopismo naukowe
Szczegóły
Tytuł:
Reliable CA-(Q)SAR generation based on entropy weight optimized by grid search and correction factors.
Autorzy:
Yang JR; College of Pharmaceutical Sciences, Zhejiang University, 866 Yuhangtang Rd, Hangzhou, Zhejiang, 310058, China; Polytechnic Institute, Zhejiang University, 269 Shixiang Rd, Hangzhou, Zhejiang, 310015, China.
Chen Q; College of Pharmaceutical Sciences, Zhejiang University, 866 Yuhangtang Rd, Hangzhou, Zhejiang, 310058, China.
Wang H; College of Pharmaceutical Sciences, Zhejiang University, 866 Yuhangtang Rd, Hangzhou, Zhejiang, 310058, China.
Hu XY; College of Pharmaceutical Sciences, Zhejiang University, 866 Yuhangtang Rd, Hangzhou, Zhejiang, 310058, China.
Guo YM; College of Pharmaceutical Sciences, Zhejiang University, 866 Yuhangtang Rd, Hangzhou, Zhejiang, 310058, China.
Chen JZ; College of Pharmaceutical Sciences, Zhejiang University, 866 Yuhangtang Rd, Hangzhou, Zhejiang, 310058, China. Electronic address: .
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Źródło:
Computers in biology and medicine [Comput Biol Med] 2022 Jul; Vol. 146, pp. 105573. Date of Electronic Publication: 2022 Apr 30.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Artificial Intelligence*
Quantitative Structure-Activity Relationship*
Algorithms ; Chromosome Aberrations ; Entropy ; Humans
Czasopismo naukowe
Szczegóły
Tytuł:
Lead generation of cysteine based mesenchymal epithelial transition (c-Met) kinase inhibitors: Using structure-based scaffold hopping, 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamics simulation.
Autorzy:
Raafat A; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Misr International University, Km28 Cairo-Ismailia Road, Ahmed Orabi District, Cairo, Egypt.
Mowafy S; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Misr International University, Km28 Cairo-Ismailia Road, Ahmed Orabi District, Cairo, Egypt; Chemistry Department, University of Washington, Seattle, WA, USA. Electronic address: .
Abouseri SM; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, 11562, Egypt.
Fouad MA; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Cairo University, 11562, Egypt; Pharmaceutical Chemistry Department, School of Pharmacy, New Giza University, New Giza, km 22 Cairo-Alexandria, Desert Road, Cairo, Egypt.
Farag NA; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Misr International University, Km28 Cairo-Ismailia Road, Ahmed Orabi District, Cairo, Egypt. Electronic address: .
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Źródło:
Computers in biology and medicine [Comput Biol Med] 2022 Jul; Vol. 146, pp. 105526. Date of Electronic Publication: 2022 Apr 20.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Cysteine ; Drug Design ; Molecular Docking Simulation
Czasopismo naukowe
Szczegóły
Tytuł:
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features.
Autorzy:
Inoue T; Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.
Tanaka K; Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.
Funatsu K; Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.; Data Science Center, Nara Institute of Science and Technology, 8916-5 Takayama-cho, Ikoma, Nara, 630-0192, Japan.
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Źródło:
Molecular informatics [Mol Inform] 2022 Jul; Vol. 41 (7), pp. e2100267. Date of Electronic Publication: 2022 Jan 27.
Typ publikacji:
Journal Article
MeSH Terms:
Neural Networks, Computer*
Quantitative Structure-Activity Relationship*
Drug Discovery
Czasopismo naukowe
Szczegóły
Tytuł:
Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process.
Autorzy:
Hasan MR; Department of Mathematics, Faculty of Science, King Abdul-Aziz University, Jeddah 21589, Saudi Arabia.; Department of Applied Mathematics, Faculty of Science, Noakhali Science and Technology University, Noakhali 3814, Bangladesh.
Alsaiari AA; College of Applied Medical Science, Clinical Laboratories Science Department, Taif University, Taif 21944, Saudi Arabia.
Fakhurji BZ; iGene Medical Training and Molecular Research Center, Jeddah 21589, Saudi Arabia.
Molla MHR; Department of Biological Sciences, Faculty of Science, King Abdul-Aziz University, Jeddah 21589, Saudi Arabia.
Asseri AH; Biochemistry Department, Faculty of Science, King Abdul-Aziz University, Jeddah 21589, Saudi Arabia.; Centre for Artificial Intelligence in Precision Medicines, King Abdul-Aziz University, Jeddah 21589, Saudi Arabia.
Sumon MAA; Department of Marine Biology, Faculty of Marine Sciences, King Abdul-Aziz University, Jeddah 21589, Saudi Arabia.
Park MN; College of Korean Medicine, Kyung Hee University, Hoigidong, Dongdaemungu, Seoul 02453, Korea.
Ahammad F; Department of Biological Sciences, Faculty of Science, King Abdul-Aziz University, Jeddah 21589, Saudi Arabia.
Kim B; College of Korean Medicine, Kyung Hee University, Hoigidong, Dongdaemungu, Seoul 02453, Korea.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Jun 29; Vol. 27 (13). Date of Electronic Publication: 2022 Jun 29.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Drug Design*
Quantitative Structure-Activity Relationship*
Computer-Aided Design ; Drug Discovery/methods ; Molecular Docking Simulation ; Molecular Dynamics Simulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Direct Prediction of Physicochemical Properties and Toxicities of Chemicals from Analytical Descriptors by GC-MS.
Autorzy:
Zushi Y; Research Institute of Science for Safety and Sustainability, National Institute of Advanced Industrial Science and Technology, 16-1 Onogawa, Tsukuba, Ibaraki 305-8506, Japan.; Graduate School of Science and Technology, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan.
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Źródło:
Analytical chemistry [Anal Chem] 2022 Jun 28; Vol. 94 (25), pp. 9149-9157. Date of Electronic Publication: 2022 Jun 14.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Quantitative Structure-Activity Relationship*
Animals ; Gas Chromatography-Mass Spectrometry ; Mice ; Rats ; Solubility ; Transition Temperature
Czasopismo naukowe
Szczegóły
Tytuł:
Integration of Ligand-Based and Structure-Based Methods for the Design of Small-Molecule TLR7 Antagonists.
Autorzy:
Pal S; Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, India.; Academy of Scientific and Innovative Research, Ghaziabad 201002, India.
Ghosh Dastidar U; Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, India.
Ghosh T; Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, India.
Ganguly D; IICB-Translational Research Unit of Excellence, Department of Cancer Biology and Inflammatory Disorders, CSIR-Indian Institute of Chemical Biology, CN6, Sector V, Salt Lake, Kolkata 700091, India.
Talukdar A; Department of Organic and Medicinal Chemistry, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata 700032, India.; Academy of Scientific and Innovative Research, Ghaziabad 201002, India.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Jun 23; Vol. 27 (13). Date of Electronic Publication: 2022 Jun 23.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Toll-Like Receptor 7*
Drug Design ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Chemometrics of anisotropic lipophilicity of anticancer androstane derivatives determined by reversed-phase ultra high performance liquid chromatography with polar aprotic and protic modifiers.
Autorzy:
Kovačević S; University of Novi Sad, Faculty of Technology Novi Sad, Department of Applied and Engineering Chemistry, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Karadžić Banjac M; University of Novi Sad, Faculty of Technology Novi Sad, Department of Applied and Engineering Chemistry, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia. Electronic address: .
Anojčić J; University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia.
Podunavac-Kuzmanović S; University of Novi Sad, Faculty of Technology Novi Sad, Department of Applied and Engineering Chemistry, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Jevrić L; University of Novi Sad, Faculty of Technology Novi Sad, Department of Applied and Engineering Chemistry, Bulevar cara Lazara 1, 21000 Novi Sad, Serbia.
Nikolić A; University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia.
Savić M; University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia.
Kuzminac I; University of Novi Sad, Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia.
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Źródło:
Journal of chromatography. A [J Chromatogr A] 2022 Jun 21; Vol. 1673, pp. 463197. Date of Electronic Publication: 2022 Jun 03.
Typ publikacji:
Journal Article
MeSH Terms:
Chemometrics*
Quantitative Structure-Activity Relationship*
Androstanes/pharmacology ; Chromatography, High Pressure Liquid/methods ; Chromatography, Reverse-Phase/methods ; Steroids/chemistry
Czasopismo naukowe
Szczegóły
Tytuł:
Combined Pharmacophore Modeling, 3D-QSAR, Molecular Docking and Molecular Dynamics Study on Indolyl-aryl-sulfone Derivatives as New HIV1 Inhibitors.
Autorzy:
Ouassaf M; Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, BP 145 Biskra 707000, Algeria. .
Abul Qais F
Belaidi S
Bakhouch M
Mohamed AS
Chtita S
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Źródło:
Acta chimica Slovenica [Acta Chim Slov] 2022 Jun 14; Vol. 69 (2), pp. 489-506. Date of Electronic Publication: 2022 Jun 14.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Molecular Docking Simulation ; Sulfones
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity.
Autorzy:
Selvestrel G; Laboratory of Chemistry and Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milan, Italy.
Lavado GJ; Laboratory of Chemistry and Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milan, Italy.
Toropova AP; Laboratory of Chemistry and Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milan, Italy.
Toropov AA; Laboratory of Chemistry and Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milan, Italy.
Gadaleta D; Laboratory of Chemistry and Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milan, Italy.
Marzo M; Laboratory of Chemistry and Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milan, Italy.
Baderna D; Laboratory of Chemistry and Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milan, Italy.
Benfenati E; Laboratory of Chemistry and Environmental Toxicology, Department of Environmental Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milan, Italy.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jun 14; Vol. 23 (12). Date of Electronic Publication: 2022 Jun 14.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Software*
Animals ; Computer Simulation ; Monte Carlo Method ; No-Observed-Adverse-Effect Level ; Rats
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
HATS5m as an Example of GETAWAY Molecular Descriptor in Assessing the Similarity/Diversity of the Structural Features of 4-Thiazolidinone.
Autorzy:
Zapadka M; Department of Inorganic and Analytical Chemistry, Faculty of Pharmacy, Nicolaus Copernicus University in Toruń, Jurasza 2, 85-089 Bydgoszcz, Poland.
Dekowski P; New Technologies Department, Softmaks.pl Sp. z o.o., Kraszewskiego 1, 85-241 Bydgoszcz, Poland.
Kupcewicz B; Department of Inorganic and Analytical Chemistry, Faculty of Pharmacy, Nicolaus Copernicus University in Toruń, Jurasza 2, 85-089 Bydgoszcz, Poland.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Jun 12; Vol. 23 (12). Date of Electronic Publication: 2022 Jun 12.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Design*
Quantitative Structure-Activity Relationship*
Molecular Structure ; Thiazolidines
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
An Inverse QSAR Method Based on Linear Regression and Integer Programming.
Autorzy:
Zhu J; Department of Applied Mathematics and Physics, Kyoto University, 606-8501 Kyoto, Japan.
Azam NA; Department of Applied Mathematics and Physics, Kyoto University, 606-8501 Kyoto, Japan.
Haraguchi K; Department of Applied Mathematics and Physics, Kyoto University, 606-8501 Kyoto, Japan.
Zhao L; Graduate School of Advanced Integrated Studies in Human Survavibility (Shishu-Kan), Kyoto University, 606-8306 Kyoto, Japan.
Nagamochi H; Department of Applied Mathematics and Physics, Kyoto University, 606-8501 Kyoto, Japan.
Akutsu T; Bioinformatics Center, Institute for Chemical Research, Kyoto University, 611-0011 Uji, Japan.
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Źródło:
Frontiers in bioscience (Landmark edition) [Front Biosci (Landmark Ed)] 2022 Jun 10; Vol. 27 (6), pp. 188.
Typ publikacji:
Journal Article
MeSH Terms:
Algorithms*
Quantitative Structure-Activity Relationship*
Drug Design ; Linear Models ; Neural Networks, Computer
Czasopismo naukowe
Szczegóły
Tytuł:
Quantitative structure-activity relationship for the oxidation of organic contaminants by peracetic acid using GA-MLR method.
Autorzy:
Shahi A; School of Environmental Science and Engineering, Key Laboratory of Thin Film and Microfabrication Technology (Ministry of Education), Shanghai Jiao Tong University, Shanghai, 200240, China.
Vafaei Molamahmood H; School of Environmental Science and Engineering, Key Laboratory of Thin Film and Microfabrication Technology (Ministry of Education), Shanghai Jiao Tong University, Shanghai, 200240, China.
Faraji N; Department of Medical Nanotechnology, Faculty of Advanced Medical Sciences, Tabriz University of Medical Sciences, Tabriz, Iran.
Long M; School of Environmental Science and Engineering, Key Laboratory of Thin Film and Microfabrication Technology (Ministry of Education), Shanghai Jiao Tong University, Shanghai, 200240, China. Electronic address: .
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Źródło:
Journal of environmental management [J Environ Manage] 2022 May 15; Vol. 310, pp. 114747. Date of Electronic Publication: 2022 Feb 20.
Typ publikacji:
Journal Article
MeSH Terms:
Peracetic Acid*
Quantitative Structure-Activity Relationship*
Algorithms ; Linear Models ; Organic Chemicals/chemistry
Czasopismo naukowe
Szczegóły
Wyświetlanie 1-20 z 28736

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