In silico methods and tools for drug discovery
In the past, conventional drug discovery strategies have been successfully employed to
develop new drugs, but the process from lead identification to clinical trials takes more than …
develop new drugs, but the process from lead identification to clinical trials takes more than …
An updated review of computer‐aided drug design and its application to COVID‐19
The recent outbreak of the deadly coronavirus disease 19 (COVID‐19) pandemic poses
serious health concerns around the world. The lack of approved drugs or vaccines continues …
serious health concerns around the world. The lack of approved drugs or vaccines continues …
Structure-based drug design with equivariant diffusion models
Abstract Structure-based drug design (SBDD) aims to design small-molecule ligands that
bind with high affinity and specificity to pre-determined protein targets. Generative SBDD …
bind with high affinity and specificity to pre-determined protein targets. Generative SBDD …
Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP …
X-linked inhibitor of apoptosis protein (XIAP) is a member of inhibitor of apoptosis protein
(IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9 …
(IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9 …
A structure-based drug discovery paradigm
Structure-based drug design is becoming an essential tool for faster and more cost-efficient
lead discovery relative to the traditional method. Genomic, proteomic, and structural studies …
lead discovery relative to the traditional method. Genomic, proteomic, and structural studies …
Molecular docking and structure-based drug design strategies
Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …
methods, within a variety of drug discovery programs, to study complex biological and …
Potential of quantum computing for drug discovery
Y Cao, J Romero… - IBM Journal of Research …, 2018 - ieeexplore.ieee.org
Quantum computing has rapidly advanced in recent years due to substantial development in
both hardware and algorithms. These advances are carrying quantum computers closer to …
both hardware and algorithms. These advances are carrying quantum computers closer to …
Drugclip: Contrasive protein-molecule representation learning for virtual screening
Virtual screening, which identifies potential drugs from vast compound databases to bind
with a particular protein pocket, is a critical step in AI-assisted drug discovery. Traditional …
with a particular protein pocket, is a critical step in AI-assisted drug discovery. Traditional …
Role of computer-aided drug design in modern drug discovery
Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …
efficient identification and optimization of lead compounds. Chemical biology is mostly …
Chalcone derivatives: promising starting points for drug design
Medicinal chemists continue to be fascinated by chalcone derivatives because of their
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …