PyDescriptor: A new PyMOL plugin for calculating thousands of easily understandable molecular descriptors
VH Masand, V Rastija - Chemometrics and Intelligent Laboratory Systems, 2017 - Elsevier
Abstract The field of Quantitative Structure-Activity Relationship (QSAR) relies heavily on
molecular descriptors. Among various guidelines suggested by Organisation for Economic …
molecular descriptors. Among various guidelines suggested by Organisation for Economic …
Quantitative structure–toxicity relationship in bioactive molecules from a conceptual DFT perspective
The preclinical drug discovery stage often requires a large amount of costly and time-
consuming experiments using huge sets of chemical compounds. In the last few decades …
consuming experiments using huge sets of chemical compounds. In the last few decades …
[HTML][HTML] QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular …
RD Jawarkar, RL Bakal, MEA Zaki, S Al-Hussain… - Arabian Journal of …, 2022 - Elsevier
Congruous coronavirus drug targets and analogous lead molecules must be identified as
quickly as possible to produce antiviral therapeutics against human coronavirus (HCoV …
quickly as possible to produce antiviral therapeutics against human coronavirus (HCoV …
Identification of anti-SARS-CoV-2 compounds from food using QSAR-based virtual screening, molecular docking, and molecular dynamics simulation analysis
MEA Zaki, SA Al-Hussain, VH Masand, S Akasapu… - Pharmaceuticals, 2021 - mdpi.com
Due to the genetic similarity between SARS-CoV-2 and SARS-CoV, the present work
endeavored to derive a balanced Quantitative Structure− Activity Relationship (QSAR) …
endeavored to derive a balanced Quantitative Structure− Activity Relationship (QSAR) …
[HTML][HTML] Identification of potent aldose reductase inhibitors as antidiabetic (Anti-hyperglycemic) agents using QSAR based virtual Screening, molecular Docking, MD …
RL Bakal, RD Jawarkar, JV Manwar, MS Jaiswal… - Saudi Pharmaceutical …, 2022 - Elsevier
The aldose reductase (AR) enzyme is an important target enzyme in the development of
therapeutics against hyperglycaemia induced health complications such as retinopathy, etc …
therapeutics against hyperglycaemia induced health complications such as retinopathy, etc …
Extending the identification of structural features responsible for anti-SARS-CoV activity of peptide-type compounds using QSAR modelling
ABSTRACT A quantitative structure–activity relationship (QSAR) model was built from a
dataset of 54 peptide-type compounds as SARS-CoV inhibitors. The analysis was executed …
dataset of 54 peptide-type compounds as SARS-CoV inhibitors. The analysis was executed …
Multiple quantitative structure-activity relationships (QSARs) analysis for orally active trypanocidal N-myristoyltransferase inhibitors
VH Masand, NNE El-Sayed, MU Bambole… - Journal of Molecular …, 2019 - Elsevier
In the present work, OECD guidelines have been followed for developing QSAR
(Quantitative Structure-Activity Relationship) models for anti-HAT (Human African …
(Quantitative Structure-Activity Relationship) models for anti-HAT (Human African …
Development of novel experimental and modelled low density polyethylene (LDPE)-water partition coefficients for a range of hydrophobic organic compounds
T Zhu, W Chen, CT Jafvert, D Fu, H Cheng… - Environmental …, 2021 - Elsevier
Abstract Knowledge about partitioning constants of hydrophobic organic compounds
(HOCs) between the polymer and aqueous phases is critical for assessing chemical …
(HOCs) between the polymer and aqueous phases is critical for assessing chemical …
Virtual screening based on QSAR and molecular docking of possible inhibitors targeting chagas CYP51
Chagas is a neglected tropical disease caused by the parasite Trypanosoma cruzi with no
effective treatment in all its forms. There is a need to find more effective therapeutic …
effective treatment in all its forms. There is a need to find more effective therapeutic …
QSAR analysis for 6-arylpyrazine-2-carboxamides as Trypanosoma brucei inhibitors
VH Masand, NNE El-Sayed, DT Mahajan… - SAR and QSAR in …, 2017 - Taylor & Francis
Human African trypanosomiasis (HAT) is prevalent in African countries, covering 37
countries, mostly sub-Saharan. A limited number of drugs are available to cure this …
countries, mostly sub-Saharan. A limited number of drugs are available to cure this …