Results 21 to 30 of about 141,530 (234)
Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases
International Journal of Molecular Sciences, 2021 Neurodegenerative diseases (NDs) including Alzheimer’s disease, Parkinson’s disease, amyotrophic lateral sclerosis, and Huntington’s disease are incurable and affect millions of people worldwide. The development of treatments for this unmet clinical need
M. Salman +5 more
semanticscholar +1 more source
Tautomerism in Computer‐Aided Drug Design
Journal of Receptors and Signal Transduction, 2003 Tautomers are often disregarded in computer-aided molecular modeling applications. Little is known about the different tautomeric states of a molecule and they are rarely registered in chemical databases. Tautomeric forms of a molecule differ in shape, functional groups, surface, and hydrogen-bonding pattern. Calculation of physical-chemical properties
Pospisil P +3 more
openaire +3 more sources
Computer-Aided Drug Design [PDF]
Computer-Aided Drug Design (CADD) has emerged as a transformative approach in pharmaceutical research, integrating computational tools and molecular modeling techniques to accelerate and optimize the drug discovery process. This review provides a comprehensive overview of the fundamental principles, methodologies, and applications of CADD, including ...
L. Surendra Babu, K. Aparna Surya Mani
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Computer-aided drug design, quantum-mechanical methods for biological problems.
Current Opinion in Structural Biology, 2022 Quantum chemistry enables to study systems with chemical accuracy (
M. Manathunga, A. Götz, K. Merz
semanticscholar +1 more source
Current perspectives and trend of computer-aided drug design: a review and bibliometric analysis
International Journal of SurgeryAim: Computer-aided drug design (CADD) is a drug design technique for computing ligand–receptor interactions and is involved in various stages of drug development. To better grasp the frontiers and hotspots of CADD, we conducted a review analysis through
Zhenhui Wu +8 more
semanticscholar +1 more source
International Journal of Molecular Sciences, 2021 Developing new, more effective antibiotics against resistant Mycobacterium tuberculosis that inhibit its essential proteins is an appealing strategy for combating the global tuberculosis (TB) epidemic.
Murtala A. Ejalonibu +6 more
semanticscholar +1 more source
International Journal of Molecular Sciences, 2022 Influenza A is an acute respiratory infectious disease caused by the influenza A virus, which seriously threatens global human health and causes substantial economic losses every year.
Dahai Yu, Linlin Wang, Ye Wang
semanticscholar +1 more source
Pediatric Blood &Cancer, EarlyView.ABSTRACT Background PIK3CA‐related overgrowth spectrum (PROS) includes several rare overgrowth disorders resulting from somatic gain‐of‐function mutations in PIK3CA. Despite treatment advances, including the recent approval of alpelisib for PROS in the United States, literature detailing the patient experience with PROS is limited.
Vamsi Bollu +8 more
wiley +1 more source
Deep Machine Learning for Computer-Aided Drug Design
Frontiers in Drug Discovery, 2022 In recent years, deep learning (DL) has led to new scientific developments with immediate implications for computer-aided drug design (CADD). These include advances in both small molecular and macromolecular modeling, as highlighted herein. Going forward,
J. Bajorath
semanticscholar +1 more source
Pediatric Blood &Cancer, EarlyView.ABSTRACT Background Sickle cell disease (SCD) is a chronic, inherited hemoglobinopathy that requires frequent hospitalization for disease‐related complications. Canadian data on inpatient care is limited. This study compared caregiver‐reported hospital experiences of children with SCD to those with cystic fibrosis (CF), a chronic, autosomal recessive ...
Hailey M. Zwicker +11 more
wiley +1 more source