Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …
clinical drug discovery, and various computational techniques and software programs are …
Strategic approaches to improvise peptide drugs as next generation therapeutics
In recent years, the occurrence of a wide variety of drug-resistant diseases has led to an
increase in interest in alternate therapies. Peptide-based drugs as an alternate therapy hold …
increase in interest in alternate therapies. Peptide-based drugs as an alternate therapy hold …
Targeting cyclin-dependent kinase 1 (CDK1) in cancer: molecular docking and dynamic simulations of potential CDK1 inhibitors
Cell cycle dysregulation is a characteristic hallmark of malignancies, which results in
uncontrolled cell proliferation and eventual tumor formation. Cyclin-dependent kinase 1 …
uncontrolled cell proliferation and eventual tumor formation. Cyclin-dependent kinase 1 …
Molegro virtual docker for docking
Abstract Molegro Virtual Docker is a protein-ligand docking simulation program that allows
us to carry out docking simulations in a fully integrated computational package. MVD has …
us to carry out docking simulations in a fully integrated computational package. MVD has …
Application of variational graph encoders as an effective generalist algorithm in computer-aided drug design
Although there has been considerable progress in molecular property prediction in
computer-aided drug design, there is a critical need to have fast and accurate models. Many …
computer-aided drug design, there is a critical need to have fast and accurate models. Many …
Advances in applying computer-aided drug design for neurodegenerative diseases
Neurodegenerative diseases (NDs) including Alzheimer's disease, Parkinson's disease,
amyotrophic lateral sclerosis, and Huntington's disease are incurable and affect millions of …
amyotrophic lateral sclerosis, and Huntington's disease are incurable and affect millions of …
Design and development of some phenyl benzoxazole derivatives as a potent acetylcholinesterase inhibitor with antioxidant property to enhance learning and …
Based on the Gaussian-based quantitative structure-activity relationship (QSAR) and virtual
screening (VS) processes, some promising acetylcholinesterase inhibitors (AChEIs) having …
screening (VS) processes, some promising acetylcholinesterase inhibitors (AChEIs) having …
Formyl peptide receptor 1 signaling potentiates inflammatory brain injury
Z Li, Y Li, J Han, Z Zhu, M Li, Q Liu, Y Wang… - Science translational …, 2021 - science.org
Acute brain insults elicit pronounced inflammation that amplifies brain damage in
intracerebral hemorrhage (ICH). We profiled perihematomal tissue from patients with ICH …
intracerebral hemorrhage (ICH). We profiled perihematomal tissue from patients with ICH …
[HTML][HTML] The role and potential of computer-aided drug discovery strategies in the discovery of novel antimicrobials
Antimicrobial resistance (AMR) has become more of a concern in recent decades,
particularly in infections associated with global public health threats. The development of …
particularly in infections associated with global public health threats. The development of …
[HTML][HTML] Peptide based therapeutics and their use for the treatment of neurodegenerative and other diseases
Bioactive peptides are actively involved in different biological functions and importantly
contribute to human health, and the use of peptides as therapeutics has a long successful …
contribute to human health, and the use of peptides as therapeutics has a long successful …