Getting the most out of PubChem for virtual screening
S Kim - Expert opinion on drug discovery, 2016 - Taylor & Francis
Introduction: With the emergence of the 'big data'era, the biomedical research community
has great interest in exploiting publicly available chemical information for drug discovery …
has great interest in exploiting publicly available chemical information for drug discovery …
Expediting the design, discovery and development of anticancer drugs using computational approaches
Cancer is considered as one of the world's leading causes of morbidity and mortality. Over
the past four decades, spectacular advances in molecular and cellular biology have led to …
the past four decades, spectacular advances in molecular and cellular biology have led to …
SARS-CoV2 billion-compound docking
This dataset contains ligand conformations and docking scores for 1.4 billion molecules
docked against 6 structural targets from SARS-CoV2, representing 5 unique proteins: MPro …
docked against 6 structural targets from SARS-CoV2, representing 5 unique proteins: MPro …
Discovery of andrographolide hit analog as a potent cyclooxygenase-2 inhibitor through consensus MD-simulation, electrostatic potential energy simulation and …
Abstract Cyclooxygenase-2 (COX-2) is the key enzyme responsible for the conversion of
arachidonic acid to prostaglandins that display pro-inflammatory properties and thus, it is a …
arachidonic acid to prostaglandins that display pro-inflammatory properties and thus, it is a …
Identification of FDA-approved drugs with triple targeting mode of action for the treatment of monkeypox: a high throughput virtual screening study
According to the Center for Disease Control and Prevention, as of August 23, 94 countries
had confirmed 42,954 Monkeypox Virus cases. As specific monkeypox drugs are not yet …
had confirmed 42,954 Monkeypox Virus cases. As specific monkeypox drugs are not yet …
Identification of antiviral peptide inhibitors for receptor binding domain of SARS-CoV-2 omicron and its sub-variants: an in-silico approach
Omicron, a variant of concern (VOC) of SARS-CoV-2, emerged in South Africa in November
2021. Omicron has been continuously acquiring a series of new mutations, especially in the …
2021. Omicron has been continuously acquiring a series of new mutations, especially in the …
Computational study of molecular electrostatic potential, docking and dynamics simulations of gallic acid derivatives as ABL inhibitors
Chronic myeloid leukemia (CML), a hematological malignancy arises due to the
spontaneous fusion of the BCR and ABL gene, resulting in a constitutively active tyrosine …
spontaneous fusion of the BCR and ABL gene, resulting in a constitutively active tyrosine …
Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular …
Background Angiogenesis is a process of formation of new blood vessels and is an
important criteria demonstrated by cancer cells. Over a period of time, these cancer cells …
important criteria demonstrated by cancer cells. Over a period of time, these cancer cells …
Trimodal therapy: combining hyperthermia with repurposed bexarotene and ultrasound for treating liver cancer
Repurposing of existing cancer drugs to overcome their physical limitations, such as
insolubility, represents an attractive strategy to achieve enhanced therapeutic efficacy and …
insolubility, represents an attractive strategy to achieve enhanced therapeutic efficacy and …
Identification of high-affinity pyridoxal kinase inhibitors targeting cancer therapy: an integrated docking and molecular dynamics simulation approach
P Banerjee, A Chandra, T Mohammad… - Journal of …, 2024 - Taylor & Francis
Pyridoxal kinase (PDXK) is a vitamin B6-dependent transferase enzyme encoded by the
PDXK gene, crucial for leukemic cell proliferation. Disruption of its activity causes altered …
PDXK gene, crucial for leukemic cell proliferation. Disruption of its activity causes altered …