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Computer aided drug design for multi-target drug design: SAR/QSAR, molecular docking and pharmacophore methods
Multi-target drugs against particular multiple targets get better protection, resistance profiles
and curative influence by cooperative rules of a key beneficial target with resistance …
and curative influence by cooperative rules of a key beneficial target with resistance …
Multivariate statistical analysis methods in QSAR
The emphasis of this review is particularly on multivariate statistical methods currently used
in quantitative structure–activity relationship (QSAR) studies. The mathematical methods for …
in quantitative structure–activity relationship (QSAR) studies. The mathematical methods for …
Innovative screening for functional improved aromatic amine derivatives: Toxicokinetics, free radical oxidation pathway and carcinogenic adverse outcome pathway
Y Liu, X Li, Q Pu, R Fu, Z Wang, Y Li, X Li - Journal of Hazardous Materials, 2023 - Elsevier
Aromatic amines, one of the most widely used low-cost antioxidants in rubbers, have been
regarded as pollutants with human health concerns. To overcome this problem, this study …
regarded as pollutants with human health concerns. To overcome this problem, this study …
Computational approaches for the design of novel dopamine D2 and serotonin 5-HT2A receptor dual antagonist towards schizophrenia
Piperidine and piperazine derivatives exhibit a diverse range of biological applications,
including antipsychotic activity. In this study, a dataset of molecules containing piperidine …
including antipsychotic activity. In this study, a dataset of molecules containing piperidine …
Methods and applications of structure based pharmacophores in drug discovery
A pharmacophore model does not describe a real molecule or a real association of
functional groups but illustrates a molecular recognition of a biological target shared by a …
functional groups but illustrates a molecular recognition of a biological target shared by a …
Computer-aided drug discovery approaches against the tropical infectious diseases malaria, tuberculosis, trypanosomiasis, and leishmaniasis
Despite the tremendous improvement in overall global health heralded by the adoption of
the Millennium Declaration in the year 2000, tropical infections remain a major health …
the Millennium Declaration in the year 2000, tropical infections remain a major health …
The advancement of multidimensional QSAR for novel drug discovery-where are we headed?
ABSTRACT Introduction: The Multidimensional quantitative structure− activity relationship
(multidimensional-QSAR) method is one of the most popular computational methods …
(multidimensional-QSAR) method is one of the most popular computational methods …
Dual-acting of hybrid compounds-a new dawn in the discovery of multi-target drugs: lead generation approaches
Finding high quality beginning compounds is a critical job at the start of the lead generation
stage for multi-target drug discovery (MTDD). Designing hybrid compounds as selective …
stage for multi-target drug discovery (MTDD). Designing hybrid compounds as selective …
Targeting cysteine proteases from Plasmodium falciparum: A general overview, rational drug design and computational approaches for drug discovery
Background: The Plasmodium falciparum cysteine proteases, also known as falcipains, are
involved in different erythrocytic cycle processes of the malaria parasite, eg hydrolysis of …
involved in different erythrocytic cycle processes of the malaria parasite, eg hydrolysis of …
Understanding chemico‐biological interactions of glutamate MMP‐2 inhibitors through rigorous alignment‐dependent 3D‐QSAR analyses
The current study involves different alignment techniques (pharmacophore‐based, docking‐
based and Open3DALIGN‐based) extensively at the first time to build three‐dimensional …
based and Open3DALIGN‐based) extensively at the first time to build three‐dimensional …