8 research outputs found

    Comparative Study of Physico- chemical Parameters of Ground water of Residential and Industrial area of Sirgitti in Bilaspur District

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    Water is available in abundance on the earth. It is one of the main reasons which make life possible on our planet. The quality strength and type of sewage depends upon the human population, industrialization, deforestation and life style of people. Analytical explorations of some selected physico- chemical parameter have been made on the ground water bodies of Sirgitti industrial area. In the present comparative study for physico-chemical analysis water samples were collected  from to different locations the residential and industrial area of  Sirgitti in Bilaspur district. The laboratory test of the collected water samples were performed for analysis of some selected physico-chemical parameters such as pH, EC, TDS, DO, COD, Total hardness, Fluoride, chloride etc. The methods employed for the analysis as per standard  methods recommended by APHA and WHO standard of drinking water. The obtained values are compared with the standard limit. The results of this study reveals that in the industrial area of the physico-chemical parameters higher in the maximum permissible limit of WHO with variations in some parameters. Both the sampling stations groundwater unsuitable for domestic, irrigation and drinking purposes but the industrial area of BEC fertilizers groundwater is more polluted than the Adarsh nagar residential area of Sirgitti. So it is essential that the quality of ground water should be regular checked and also needs treatment before direct use

    PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

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    Computing binding affinities is of great importance in drug discovery pipeline and its prediction using advanced machine learning methods still remains a major challenge as the existing datasets and models do not consider the dynamic features of protein-ligand interactions. To this end, we have developed PLAS-20k dataset, an extension of previously developed PLAS-5k, with 97,500 independent simulations on a total of 19,500 different protein-ligand complexes. Our results show good correlation with the available experimental values, performing better than docking scores. This holds true even for a subset of ligands that follows Lipinski’s rule, and for diverse clusters of complex structures, thereby highlighting the importance of PLAS-20k dataset in developing new ML models. Along with this, our dataset is also beneficial in classifying strong and weak binders compared to docking. Further, OnionNet model has been retrained on PLAS-20k dataset and is provided as a baseline for the prediction of binding affinities. We believe that large-scale MD-based datasets along with trajectories will form new synergy, paving the way for accelerating drug discovery

    PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

    No full text
    Abstract Computing binding affinities is of great importance in drug discovery pipeline and its prediction using advanced machine learning methods still remains a major challenge as the existing datasets and models do not consider the dynamic features of protein-ligand interactions. To this end, we have developed PLAS-20k dataset, an extension of previously developed PLAS-5k, with 97,500 independent simulations on a total of 19,500 different protein-ligand complexes. Our results show good correlation with the available experimental values, performing better than docking scores. This holds true even for a subset of ligands that follows Lipinski’s rule, and for diverse clusters of complex structures, thereby highlighting the importance of PLAS-20k dataset in developing new ML models. Along with this, our dataset is also beneficial in classifying strong and weak binders compared to docking. Further, OnionNet model has been retrained on PLAS-20k dataset and is provided as a baseline for the prediction of binding affinities. We believe that large-scale MD-based datasets along with trajectories will form new synergy, paving the way for accelerating drug discovery

    Short-acting β2-agonists over-prescription in patients with asthma: An Indian subset analysis of international SABINA III study

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    Objective: The SABINA (SABA use IN Asthma) program was initiated to describe short-acting β2-agonists (SABA) prescription patterns and assess the impact of its over-prescription on exacerbation risk and asthma control. We evaluated SABA prescription patterns in patients with asthma in the Indian cohort of SABINA III. Methods: This multi-centre, observational, cross-sectional study included retrospective and real-time electronic data collection. Data were extracted from medical records of patients with asthma (aged >12 years) having >3 consultations with the same healthcare practitioners between March 2019 and January 2020. The data included prescriptions of SABA and other asthma treatments and over-the-counter (OTC) purchases of SABA. SABA prescriptions were categorized by the number of SABA canisters prescribed in the 12 months preceding the study visit. Results: A total of 510 patients with asthma were included from specialist care (mean age 49.1 years; 57.65 females), with 8.2% classified with mild asthma and 91.8% with moderate-to-severe asthma. SABA as monotherapy and add-on to maintenance therapy was prescribed to 4.5% (n = 23) and 44.9% (n = 229) of patients, respectively. While ICS monotherapy and ICS/LABA were prescribed to 5.1% (n = 26) and 93.3% (n = 476) of patients, respectively. SABA was found to be over-prescribed (≥3 SABA canisters/year) among 21.6% of patients (n = 110). Additionally, 8% of patients (n = 41) purchased SABA OTC without prescription. Conclusions: Nearly one-fourth of patients with asthma in India were over-prescribed SABA. Educational programmes targeted at national and regional levels should be expanded to raise greater asthma awareness and encourage the adoption of guideline-directed asthma treatment plans among healthcare practitioners.</p
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