Applications of virtual screening in bioprospecting: facts, shifts, and perspectives to explore the chemo-structural diversity of natural products
Natural products are continually explored in the development of new bioactive compounds
with industrial applications, attracting the attention of scientific research efforts due to their …
with industrial applications, attracting the attention of scientific research efforts due to their …
SuperDRUG2: a one stop resource for approved/marketed drugs
VB Siramshetty, OA Eckert, BO Gohlke… - Nucleic acids …, 2018 - academic.oup.com
Regular monitoring of drug regulatory agency web sites and similar resources for
information on new drug approvals and changes to legal status of marketed drugs is …
information on new drug approvals and changes to legal status of marketed drugs is …
Bioinformatics perspective of drug repurposing
Different diseases can be treated with various therapeutic agents. Drug discovery aims to
find potential molecules for existing and emerging diseases. However, factors, such as …
find potential molecules for existing and emerging diseases. However, factors, such as …
ROSHAMBO: Open-Source Molecular Alignment and 3D Similarity Scoring
Efficient virtual screening techniques are critical in drug discovery for identifying potential
drug candidates. We present an open-source package for molecular alignment and 3D …
drug candidates. We present an open-source package for molecular alignment and 3D …
Insights about multi-targeting and synergistic neuromodulators in Ayurvedic herbs against epilepsy: integrated computational studies on drug-target and protein …
N Choudhary, V Singh - Scientific reports, 2019 - nature.com
Epilepsy, that comprises a wide spectrum of neuronal disorders and accounts for about one
percent of global disease burden affecting people of all age groups, is recognised as …
percent of global disease burden affecting people of all age groups, is recognised as …
Deciphering the multi-scale mechanisms of Tephrosia purpurea against polycystic ovarian syndrome (PCOS) and its major psychiatric comorbidities: studies from …
Abstract Tephrosia purpurea (T. purpurea), a plant belonging to Fabaceae (pea) family, is a
well-known Ayurvedic herb and commonly known as Sarapunkha in traditional Indian …
well-known Ayurvedic herb and commonly known as Sarapunkha in traditional Indian …
ChemTreeMap: an interactive map of biochemical similarity in molecular datasets
J Lu, HA Carlson - Bioinformatics, 2016 - academic.oup.com
Motivation: What if you could explain complex chemistry in a simple tree and share that data
online with your collaborators? Computational biology often incorporates diverse chemical …
online with your collaborators? Computational biology often incorporates diverse chemical …
Similar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring sets
Background PubChem is a public repository for biological activities of small molecules. For
the efficient use of its vast amount of chemical information, PubChem performs 2 …
the efficient use of its vast amount of chemical information, PubChem performs 2 …
Modelling DNA repair pathways: recent advances and future directions
F Gentile, J A. Tuszynski… - Current Pharmaceutical …, 2016 - benthamdirect.com
Background: A major class of chemotherapy drugs targets the genome of cancer cells.
These DNA damaging agents induce damage to the DNA helix, resulting in the programmed …
These DNA damaging agents induce damage to the DNA helix, resulting in the programmed …
Aplicação da Triagem Virtual no planejamento de teste colorimétrico para identificação preliminar de canabinoides sintéticos
R MACEDO, W ALENCAR, K COSTA… - Revista Brasileira de …, 2024 - revista.rbc.org.br
Os canabinóides sintéticos constituem um grupo de Novas Substâncias Psicoativas (NSP)
que mimetizam os efeitos da Cannabis sativa, pois atuam nos mesmos receptores …
que mimetizam os efeitos da Cannabis sativa, pois atuam nos mesmos receptores …