We have developed simple, cost efficient and environmentally benign protocol for the synthesis of 5-substituted 1H-tetrazole via [2+3] cyclo addition reaction from organic nitrile and sodium azide in refluxing DMF by using heterogeneous catalyst as MTSA (Melamine tri sulphonic acid). The corresponding 5-substituted 1H-tetrazole were obtained in lower yield but when using silica supported MTSA the yield obtained 85% in 6 h. After completion of the reaction, the catalyst was recovered by filtration and reused with only a slight decrease of activity observed under the same reaction conditions. Various aliphatic and aromatic nitrile converted in corresponding 5-substituted 1H-tetrazole in excellent yield without any contamination.
{"title":"Silica Supported MTSA Catalyst for the Synthesis of 5-Substituted-1H-tetrazole- A Green Chemistry Approach","authors":"D. Mahajan, Dipesh Mistry","doi":"10.7598/cst2018.1528","DOIUrl":"https://doi.org/10.7598/cst2018.1528","url":null,"abstract":"We have developed simple, cost efficient and environmentally benign protocol for the synthesis of 5-substituted 1H-tetrazole via [2+3] cyclo addition reaction from organic nitrile and sodium azide in refluxing DMF by using heterogeneous catalyst as MTSA (Melamine tri sulphonic acid). The corresponding 5-substituted 1H-tetrazole were obtained in lower yield but when using silica supported MTSA the yield obtained 85% in 6 h. After completion of the reaction, the catalyst was recovered by filtration and reused with only a slight decrease of activity observed under the same reaction conditions. Various aliphatic and aromatic nitrile converted in corresponding 5-substituted 1H-tetrazole in excellent yield without any contamination.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88652307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
S. Kuchekar, P. M. Dhage, V. Gaikwad, H. Aher, S. Han
Nickel nanoparticles were synthesized by biosynthesis method with the help ocimum sanctum leaf extract. The properties of nickel nanoparticles were characterized by using various techniques viz. UV-Visible spectrophotometer, Fourier transform infrared spectrometry(FTIR) and scanning electron microscopy(SEM) coupled with energy dispersive micro analysis(EDAX) and XRD. The spectroscopic methods confirmed the formation of nickel nanoparticles and the microscopic technique confirmed the shape and size of the nickel nanoparticles as spherical. Antibacterial activity of the synthesized nanoparticles was measured by zone inhibition method. The nickel nanoparticles showed effective antibacterial activity against human pathogenic bacteria such as Pseudomonas, Aeruginosa and Escherichia coli. The usage of plant extract for the biosynthesis of nickel nanoparticle makes the process cost effective, non-hazardous and green method.
{"title":"Biosynthesis and Characterization of Nickel Nanoparticle Using Ocimum sanctum (Tulsi) Leaf Extract","authors":"S. Kuchekar, P. M. Dhage, V. Gaikwad, H. Aher, S. Han","doi":"10.7598/cst2018.1537","DOIUrl":"https://doi.org/10.7598/cst2018.1537","url":null,"abstract":"Nickel nanoparticles were synthesized by biosynthesis method with the help ocimum sanctum leaf extract. The properties of nickel nanoparticles were characterized by using various techniques viz. UV-Visible spectrophotometer, Fourier transform infrared spectrometry(FTIR) and scanning electron microscopy(SEM) coupled with energy dispersive micro analysis(EDAX) and XRD. The spectroscopic methods confirmed the formation of nickel nanoparticles and the microscopic technique confirmed the shape and size of the nickel nanoparticles as spherical. Antibacterial activity of the synthesized nanoparticles was measured by zone inhibition method. The nickel nanoparticles showed effective antibacterial activity against human pathogenic bacteria such as Pseudomonas, Aeruginosa and Escherichia coli. The usage of plant extract for the biosynthesis of nickel nanoparticle makes the process cost effective, non-hazardous and green method.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88288476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Cobalt doped TiO2 nano photocatalysts were synthesized by sol-gel technique and is characterized by SEM, EDX and XRD. The Co-TiO2 catalyst is evaluated for its photocatalytic activity towards the degradation of Rose bengal under visible light radiations. Then the results were compared with the synthesized nano-TiO2. The effect of catalyst loading, initial dye concentration, pH, dissolved O2 on the photocatalytic activity is studied and the degradation kinetics is also studied. The photodegradation rates of Rose bengal reached 97.50% under visible light irradiation for 150 min.
{"title":"Synthesis, Characterization and Photocatalytic Activity of Cobalt Doped TiO2 Nanophotocatalysts for Rose Bengal Dye Degradation under Day Light Illumination","authors":"B. Malini, G. Raj","doi":"10.7598/cst2018.1531","DOIUrl":"https://doi.org/10.7598/cst2018.1531","url":null,"abstract":"Cobalt doped TiO2 nano photocatalysts were synthesized by sol-gel technique and is characterized by SEM, EDX and XRD. The Co-TiO2 catalyst is evaluated for its photocatalytic activity towards the degradation of Rose bengal under visible light radiations. Then the results were compared with the synthesized nano-TiO2. The effect of catalyst loading, initial dye concentration, pH, dissolved O2 on the photocatalytic activity is studied and the degradation kinetics is also studied. The photodegradation rates of Rose bengal reached 97.50% under visible light irradiation for 150 min.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84807035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Anodization of Nb in 0.1 M EDTA (Sodium salt) has been carried out. Kinetics of anodic oxidation of Nb has been studied at a constant current density of 8 mA. cm and at room temperature. The plots of formation voltage vs. time, reciprocal capacitance vs. time and reciprocal capacitance vs. formation voltage were drawn. From these plots, formation rate, current efficiency and differential field were calculated. The Addition of solvent (Ethylene glycol) showed better kinetic results. For 20, 40, 60 and 80% aquo-glycolic media, the dielectric constant values are low leading to the marked improvement in the kinetics. The surface morphology of the anodic films was also studied by scanning electron micrographs (SEM). Kinetics was also studied at different temperatures ranging from 273 K to 333 K at a constant current density of 8 mA cm. It was observed that kinetic results were found to be increasing linearly with the decrease in temperature
在0.1 M EDTA(钠盐)中进行了铌的阳极氧化。研究了铌在恒电流密度为8ma时的阳极氧化动力学。Cm和室温下。绘制了地层电压与时间、电容与时间、电容与地层电压的关系图。从这些图中，计算出地层速率、电流效率和差分场。溶剂乙二醇的加入表现出较好的动力学效果。对于20%、40%、60%和80%的水乙醇介质，介电常数值较低，导致动力学显著改善。用扫描电子显微镜(SEM)研究了阳极膜的表面形貌。在273 K至333 K的温度范围内，以8 mA cm的恒流密度研究了动力学。观察到，随着温度的降低，动力学结果呈线性增加
{"title":"Effect of Solvent and Temperature on the Anodic Oxide Films Formed on Nb in 0.1 M EDTA (Sodium Salt): Scanned Electron Micrograph Studies","authors":"V. Jeevanajyothi, C. Anjaneyulu","doi":"10.7598/cst2018.1551","DOIUrl":"https://doi.org/10.7598/cst2018.1551","url":null,"abstract":"Anodization of Nb in 0.1 M EDTA (Sodium salt) has been carried out. Kinetics of anodic oxidation of Nb has been studied at a constant current density of 8 mA. cm and at room temperature. The plots of formation voltage vs. time, reciprocal capacitance vs. time and reciprocal capacitance vs. formation voltage were drawn. From these plots, formation rate, current efficiency and differential field were calculated. The Addition of solvent (Ethylene glycol) showed better kinetic results. For 20, 40, 60 and 80% aquo-glycolic media, the dielectric constant values are low leading to the marked improvement in the kinetics. The surface morphology of the anodic films was also studied by scanning electron micrographs (SEM). Kinetics was also studied at different temperatures ranging from 273 K to 333 K at a constant current density of 8 mA cm. It was observed that kinetic results were found to be increasing linearly with the decrease in temperature","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74737944","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sunil Makwane, S. Srivastava, R. Dua, S. Srivastava
The 1,3,4-thiadiazole molecules are interesting significance in the field of health pharmaceutics and agriculture. Derivatives of 2-amino-5-ethyl-1,3,4-thiadiazole obtained by cyclization from chloroacetyl chloride in the presence of triethyl amine. Schiff base of 2-amino-5ethyl-1,3,4-thiadiazole on reaction with aromatic aldehydes afforded compound (1). This compound on further reaction with chloroacetyl chloride in the presence of Et3N yielded 3-chloro-1-(5-ethyl[1,3,4]thiadiazole-2-yl)-4methyl-azetidin-2-ones (2). Antibacterial and antifungal activities were performed on Bacillus subtilis, Escherichia coli and S tyhpi bacteria and Aspergillus niger, Aspergillus flavus and Fusarium oxisporium fungi respectively. Structures of all the synthesized compounds were confirmed using IR, H NMR and C NMR and MS spectroscopy.
{"title":"Synthesis, Characterisation and In Vitro Biological Evaluation of Novel 3-Chloro-1-(5-ethyl-[1,3,4] thiadiazole-2-yl)-4-phenyl-azetidin-2-one Derivatives","authors":"Sunil Makwane, S. Srivastava, R. Dua, S. Srivastava","doi":"10.7598/cst2018.1539","DOIUrl":"https://doi.org/10.7598/cst2018.1539","url":null,"abstract":"The 1,3,4-thiadiazole molecules are interesting significance in the field of health pharmaceutics and agriculture. Derivatives of 2-amino-5-ethyl-1,3,4-thiadiazole obtained by cyclization from chloroacetyl chloride in the presence of triethyl amine. Schiff base of 2-amino-5ethyl-1,3,4-thiadiazole on reaction with aromatic aldehydes afforded compound (1). This compound on further reaction with chloroacetyl chloride in the presence of Et3N yielded 3-chloro-1-(5-ethyl[1,3,4]thiadiazole-2-yl)-4methyl-azetidin-2-ones (2). Antibacterial and antifungal activities were performed on Bacillus subtilis, Escherichia coli and S tyhpi bacteria and Aspergillus niger, Aspergillus flavus and Fusarium oxisporium fungi respectively. Structures of all the synthesized compounds were confirmed using IR, H NMR and C NMR and MS spectroscopy.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75636272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We report that benzamide is a good inhibitor for SO2 oxidation in the pH range 7.8-9.4 in the presence of Co2O3. Based on the observed results the following rate law is given and a free radical mechanism has been proposed. -d[S(lV)]/dt = (k1+k2[Co2O3]) [S(lV)]/1+B [benzamide]. Experiments were carried out at 30 ≤ T °C ≤ 40, 7.8 ≤ pH ≤ 9.4, 1×10 mol/dm ≤ [S(lV)] ≤ 6 × 10 mol/dm, 0.1 g/L ≤ [Co2O3] ≤ 0.4g/L, 1×10 mol/dm ≤ [benzamide] ≤ 5×10 mol/dm. Rate constants and the order of reaction were calculated and the reaction was found to be pseudo-first order in all cases. The effect of pH and temperature are also discussed. The value of apparent activation (Ea) energy was determined to be 8.7 kJ mol. The activation of energy was calculated by Arrhenius equation. (k = A e).
{"title":"Co2O3 Catalyzed Oxidation of SO2 in Aqueous Solution Differing Effect of Benzamide in Alkaline Medium","authors":"F. Hussain, S. Begam, A. Sharma, D. N. Prasad","doi":"10.7598/cst2018.1524","DOIUrl":"https://doi.org/10.7598/cst2018.1524","url":null,"abstract":"We report that benzamide is a good inhibitor for SO2 oxidation in the pH range 7.8-9.4 in the presence of Co2O3. Based on the observed results the following rate law is given and a free radical mechanism has been proposed. -d[S(lV)]/dt = (k1+k2[Co2O3]) [S(lV)]/1+B [benzamide]. Experiments were carried out at 30 ≤ T °C ≤ 40, 7.8 ≤ pH ≤ 9.4, 1×10 mol/dm ≤ [S(lV)] ≤ 6 × 10 mol/dm, 0.1 g/L ≤ [Co2O3] ≤ 0.4g/L, 1×10 mol/dm ≤ [benzamide] ≤ 5×10 mol/dm. Rate constants and the order of reaction were calculated and the reaction was found to be pseudo-first order in all cases. The effect of pH and temperature are also discussed. The value of apparent activation (Ea) energy was determined to be 8.7 kJ mol. The activation of energy was calculated by Arrhenius equation. (k = A e).","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73401690","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
: 6-Chloro-10-methyl-1,11-diazaphenothiazin-5-one was synthesized and used in cross-coupling of arylboronic acids using Suzuki protocol under nickel complex catalysis to furnish intense coloured heterocycles. Structures assigned to the synthesized were supported by spectra and analytical data obtained.
{"title":"Use of Angular Azachlorophenothiazine as Organic Halide of Choice in Suzuki Coupling","authors":"A. O. Ijeomah, U. Okoro","doi":"10.7598/cst2018.1542","DOIUrl":"https://doi.org/10.7598/cst2018.1542","url":null,"abstract":": 6-Chloro-10-methyl-1,11-diazaphenothiazin-5-one was synthesized and used in cross-coupling of arylboronic acids using Suzuki protocol under nickel complex catalysis to furnish intense coloured heterocycles. Structures assigned to the synthesized were supported by spectra and analytical data obtained.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77373806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Study of electrical properties of ferrofluid have been carried out on a water based ferrofluid, dielectric constant, loss tangent and electrical conductivity have been measured with the help of a R C L meter at 0.1, 1, 10, 100 and 1000 KHz frequencies at room temperature. The results have been plotted in the graphs and discussed.
{"title":"Study of Electrical Properties of Ferrofluids","authors":"M. Uniyal, S. C. Nautiyal, S. Bhatt, S. Bhatt","doi":"10.7598/cst2018.1544","DOIUrl":"https://doi.org/10.7598/cst2018.1544","url":null,"abstract":"Study of electrical properties of ferrofluid have been carried out on a water based ferrofluid, dielectric constant, loss tangent and electrical conductivity have been measured with the help of a R C L meter at 0.1, 1, 10, 100 and 1000 KHz frequencies at room temperature. The results have been plotted in the graphs and discussed.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73843854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
: A series of new benzofuran linked tetralones (5a-h) have been prepared by chalcone route of Claisen-Schmidt condensation reaction in the presence of sodium hydroxide, 1-(benzofuran-6-yl)-ethanone (1) reacts with substituted benzaldehyde (2a-h) followed by cyclopropanation of 1-(benzofuran-6-yl)-3-phenylprop-2-en-1-one (3a-h) with trimethylsulfoxonium iodide (TMSOI) in the presence of sodium hydride and Friedel-Craft’s intramolecular cyclization reaction of benzofuran-6-yl(2-phenylcyclopropyl)methanone (4a-h) in the presence of anhyd. stannic chloride and acetic anhydride. The target molecules were characterized by spectral and elemental analysis and also screened for their antimitotic activity by onion root method. Taken together, our results indicated that among the entire synthesized analogues, the two new compounds 5e and 5f bearing electron donating methoxy group on para and 3,4,5-position of the phenyl moiety respectively exhibits even good antimitotic activity than other compounds.
{"title":"Synthesis and Bioevaluation Study of Benzofuran Linked Tetralones as Antimitotic Agent","authors":"B. Umesha, A. Sowbhagy, Y. Basavaraju","doi":"10.7598/cst2018.1522","DOIUrl":"https://doi.org/10.7598/cst2018.1522","url":null,"abstract":": A series of new benzofuran linked tetralones (5a-h) have been prepared by chalcone route of Claisen-Schmidt condensation reaction in the presence of sodium hydroxide, 1-(benzofuran-6-yl)-ethanone (1) reacts with substituted benzaldehyde (2a-h) followed by cyclopropanation of 1-(benzofuran-6-yl)-3-phenylprop-2-en-1-one (3a-h) with trimethylsulfoxonium iodide (TMSOI) in the presence of sodium hydride and Friedel-Craft’s intramolecular cyclization reaction of benzofuran-6-yl(2-phenylcyclopropyl)methanone (4a-h) in the presence of anhyd. stannic chloride and acetic anhydride. The target molecules were characterized by spectral and elemental analysis and also screened for their antimitotic activity by onion root method. Taken together, our results indicated that among the entire synthesized analogues, the two new compounds 5e and 5f bearing electron donating methoxy group on para and 3,4,5-position of the phenyl moiety respectively exhibits even good antimitotic activity than other compounds.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87753300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Ousaa, B. Elidrissi, M. Ghamali, Samir CHTITA, A. Aouidate, M. Bouachrine, T. Lakhlifi
To search for newer and potent antileishmanial drugs, a series of 36 compounds of 5-(5-nitroheteroaryl-2-yl)-1,3,4-thiadiazole derivatives were subjected to a quantitative structure-activity relationship (QSAR) analysis for studying, interpreting, and predicting activities and designing new compounds using several statistical tools. The multiple linear regression (MLR), nonlinear regression (RNLM), and artificial neural network (ANN) models were developed using 30 molecules having pIC50 ranging from 3.155 to 5.046. The best generated MLR, RNLM, and ANN models show conventional correlation coefficients R of 0.750, 0.782, and 0.967 as well as their leave-one-out cross-validation correlation coefficients RCV of 0.722, 0.744, and 0.720, respectively. The predictive ability of those models was evaluated by the external validation using a test set of 6 molecules with predicted correlation coefficients Rtest of 0.840, 0.850, and 0.802, respectively. The applicability domains of MLR and MNLR transparent models were investigated using William’s plot to detect outliers and outsides compounds. We expect that this study would be of great help in lead optimization for early drug discovery of new similar compounds.
{"title":"QSAR Study of (5-Nitroheteroaryl-1,3,4-thiadiazole-2- yl)piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents","authors":"A. Ousaa, B. Elidrissi, M. Ghamali, Samir CHTITA, A. Aouidate, M. Bouachrine, T. Lakhlifi","doi":"10.1155/2018/2569129","DOIUrl":"https://doi.org/10.1155/2018/2569129","url":null,"abstract":"To search for newer and potent antileishmanial drugs, a series of 36 compounds of 5-(5-nitroheteroaryl-2-yl)-1,3,4-thiadiazole derivatives were subjected to a quantitative structure-activity relationship (QSAR) analysis for studying, interpreting, and predicting activities and designing new compounds using several statistical tools. The multiple linear regression (MLR), nonlinear regression (RNLM), and artificial neural network (ANN) models were developed using 30 molecules having pIC50 ranging from 3.155 to 5.046. The best generated MLR, RNLM, and ANN models show conventional correlation coefficients R of 0.750, 0.782, and 0.967 as well as their leave-one-out cross-validation correlation coefficients RCV of 0.722, 0.744, and 0.720, respectively. The predictive ability of those models was evaluated by the external validation using a test set of 6 molecules with predicted correlation coefficients Rtest of 0.840, 0.850, and 0.802, respectively. The applicability domains of MLR and MNLR transparent models were investigated using William’s plot to detect outliers and outsides compounds. We expect that this study would be of great help in lead optimization for early drug discovery of new similar compounds.","PeriodicalId":10087,"journal":{"name":"Chemical science transactions","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85520856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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