Activity modeling, molecular docking and pharmacokinetic studies of some boron-pleuromutilins as anti-wolbachia agents with potential for treatment of filarial …
Lymphatic filariasis and Onchocerciasis remain one of the oldest known Neglected Tropical
Diseases (NTD) caused by a group of parasitic filarial nematodes co-habiting with the …
Diseases (NTD) caused by a group of parasitic filarial nematodes co-habiting with the …
Comparison of various methods for validity evaluation of QSAR models
S Shayanfar, A Shayanfar - BMC chemistry, 2022 - Springer
Background Quantitative structure–activity relationship (QSAR) modeling is one of the most
important computational tools employed in drug discovery and development. The external …
important computational tools employed in drug discovery and development. The external …
Etemadi regression in chemometrics: Reliability-based procedures for modeling and forecasting
The creation of predictive models with a high degree of generalizability in chemical analysis
and process optimization is of paramount importance. Nonetheless, formulating a prediction …
and process optimization is of paramount importance. Nonetheless, formulating a prediction …
In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype
Background This research provides a comprehensive analysis of QSAR modeling
performed on 25 aryl sulfonamide derivatives to predict their effective concentration (EC 50) …
performed on 25 aryl sulfonamide derivatives to predict their effective concentration (EC 50) …
Cheminformatics-based discovery of new organoselenium compounds with potential for the treatment of cutaneous and visceral leishmaniasis
Leishmaniasis affects more than 12 million humans globally and a further 1 billion people
are at risk in leishmaniasis endemic areas. The lack of a vaccine for leishmaniasis coupled …
are at risk in leishmaniasis endemic areas. The lack of a vaccine for leishmaniasis coupled …
Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the …
Background Leishmaniasis is a neglected tropical disease caused by a group of protozoan
of the genus Leishmani a and transmitted to humans majorly through the bite of the female …
of the genus Leishmani a and transmitted to humans majorly through the bite of the female …
A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L …
Background Leishmaniasis is one of the neglected tropical diseases which is prevalent in
the tropical regions of the world most especially in Africa. It is caused by the Leishmania …
the tropical regions of the world most especially in Africa. It is caused by the Leishmania …
Theoretical modeling and design of some pyrazolopyrimidine derivatives as Wolbachia inhibitors, targeting lymphatic filariasis and onchocerciasis
Lymphatic filariasis and onchocerciasis are two common filarial diseases caused by a group
of parasitic nematodes called filarial worms, which play host to the bacteria organism …
of parasitic nematodes called filarial worms, which play host to the bacteria organism …
Ultrasonic-induced synthesis of novel diverse arylidenes via Knoevenagel condensation reaction. Antitumor, QSAR, docking and DFT assessment
EES Ebead, A Aboelnaga, E Nassar, MM Naguib… - RSC …, 2023 - pubs.rsc.org
A series of arylidenes derivatives was synthesized under ultrasonic methodology via
Knoevenagel condensation reaction of cyanoacetohydrazide derivative with the appropriate …
Knoevenagel condensation reaction of cyanoacetohydrazide derivative with the appropriate …
Artificial neural networks in tandem with molecular descriptors as predictive tools for continuous liposome manufacturing
S Sansare, T Duran, H Mohammadiarani… - International Journal of …, 2021 - Elsevier
The current study utilized an artificial neural network (ANN) to generate computational
models to achieve process optimization for a previously developed continuous liposome …
models to achieve process optimization for a previously developed continuous liposome …