[HTML][HTML] Molecular similarity: Theory, applications, and perspectives
Molecular similarity pervades much of our understanding and rationalization of chemistry.
This has become particularly evident in the current data-intensive era of chemical research …
This has become particularly evident in the current data-intensive era of chemical research …
In silico anticancer activity of isoxazolidine and isoxazolines derivatives: DFT study, ADMET prediction, and molecular docking
This study presents a comprehensive analysis of six isoxazolidine and isoxazoline
derivatives, employing a multifaceted approach that integrates Density Functional Theory …
derivatives, employing a multifaceted approach that integrates Density Functional Theory …
In vitro antiplasmodium and antitrypanosomal activities, β-haematin formation inhibition, molecular docking and DFT computational studies of quinoline-urea …
OE Oyeneyin, R Moodley, C Mashaba, LF Garnie… - Heliyon, 2024 - cell.com
Quinoline-urea-benzothiazole hybrids exhibited low to sub-micromolar in vitro activities
against the Plasmodium falciparum (P. falciparum) 3D7 chloroquine (CQ)-sensitive strain …
against the Plasmodium falciparum (P. falciparum) 3D7 chloroquine (CQ)-sensitive strain …
Design of β-Keto Esters with Antibacterial Activity: Synthesis, In Vitro Evaluation, and Theoretical Assessment of Their Reactivity and Quorum-Sensing Inhibition …
M Martínez-Cifuentes, E Soto-Tapia, C Linares-Pipón… - Pharmaceuticals, 2023 - mdpi.com
This work proposes the design of β-keto esters as antibacterial compounds. The design was
based on the structure of the autoinducer of bacterial quorum sensing, N-(3-oxo-hexanoyl)-l …
based on the structure of the autoinducer of bacterial quorum sensing, N-(3-oxo-hexanoyl)-l …
Chalcone-based novel mono and bisthiocarbohydrazone: synthesis, crystal structure, antioxidant property and theoretical evaluation
This study describes the synthesis of novel chalconethiocarbohydrazones derived from 2′-
hydroxychalcone and thiocarbohydrazide as potential drugs. The monothiocarbohydrazone …
hydroxychalcone and thiocarbohydrazide as potential drugs. The monothiocarbohydrazone …
Unveiling an electronic LogP analogue within the conceptual density functional theory framework
AH Diaz, M Duque-Noreña, E Chamorro - Chemical Physics, 2024 - Elsevier
The partition coefficient (Log P) is a fundamental parameter in medicinal chemistry,
pharmacology, and environmental science, indicating the equilibrium distribution of a …
pharmacology, and environmental science, indicating the equilibrium distribution of a …
[HTML][HTML] Theoretical–Cheminformatic Study of Four Indolylphytoquinones, Prospective Anticancer Candidates
ED Moyers-Montoya, MJ Castañeda-Muñoz… - …, 2024 - pmc.ncbi.nlm.nih.gov
Background/Objectives: Breast cancer is a disease with a high mortality rate worldwide;
consequently, urgent achievements are required to design new greener drugs, leaving …
consequently, urgent achievements are required to design new greener drugs, leaving …
[PDF][PDF] Artificial Intelligence Chemistry
K López-Pérez, JF Avellaneda-Tamayo… - Artificial …, 2024 - researchgate.net
Molecular similarity pervades much of our understanding and rationalization of chemistry.
This has become particularly evident in the current data-intensive era of chemical research …
This has become particularly evident in the current data-intensive era of chemical research …
Theoretical–Cheminformatic Study of Four Indolylphytoquinones, Prospective Anticancer Candidates
CA Martinez - Instituto de Ingeniería y Tecnología, 2024 - cathi.uacj.mx
Background/Objectives: Breast cancer is a disease with a high mortality rate worldwide;
consequently, urgent achievements are required to design new greener drugs, leaving …
consequently, urgent achievements are required to design new greener drugs, leaving …