Molecular docking as a popular tool in drug design, an in silico travel
New molecular modeling approaches, driven by rapidly improving computational platforms,
have allowed many success stories for the use of computer-assisted drug design in the …
have allowed many success stories for the use of computer-assisted drug design in the …
Current challenges and opportunities in designing protein–protein interaction targeted drugs
It has been noticed that the efficiency of drug development has been decreasing in the past
few decades. To overcome the situation, protein–protein interactions (PPIs) have been …
few decades. To overcome the situation, protein–protein interactions (PPIs) have been …
Generative multiscale analysis of de novo proteome-inspired molecular structures and nanomechanical optimization using a VoxelPerceiver transformer model
We report a method to generate de novo protein designs through a generative adversarial
neural network, MolShapeGAN, that can rapidly produce a large variety of nanoarchitected …
neural network, MolShapeGAN, that can rapidly produce a large variety of nanoarchitected …
A multimodal deep learning framework for predicting PPI-modulator interactions
Protein–protein interactions (PPIs) are essential for various biological processes and
diseases. However, most existing computational methods for identifying PPI modulators …
diseases. However, most existing computational methods for identifying PPI modulators …
Evolution of in silico strategies for protein-protein interaction drug discovery
SJY Macalino, S Basith, NAB Clavio, H Chang, S Kang… - Molecules, 2018 - mdpi.com
The advent of advanced molecular modeling software, big data analytics, and high-speed
processing units has led to the exponential evolution of modern drug discovery and better …
processing units has led to the exponential evolution of modern drug discovery and better …
In silico structure-based approaches to discover protein-protein interaction-targeting drugs
A core concept behind modern drug discovery is finding a small molecule that modulates a
function of a target protein. This concept has been successfully applied since the mid-1970s …
function of a target protein. This concept has been successfully applied since the mid-1970s …
Computer-aided drug design in epigenetics
Epigenetic dysfunction has been widely implicated in several diseases especially cancers
thus highlights the therapeutic potential for chemical interventions in this field. With rapid …
thus highlights the therapeutic potential for chemical interventions in this field. With rapid …
Structural basis of polyethylene glycol recognition by antibody
CC Lee, YC Su, TP Ko, LL Lin, CY Yang… - Journal of Biomedical …, 2020 - Springer
Background Polyethylene glycol (PEG) is widely used in industry and medicine. Anti-PEG
antibodies have been developed for characterizing PEGylated drugs and other applications …
antibodies have been developed for characterizing PEGylated drugs and other applications …
Interaction analysis on the SARS-CoV-2 Spike protein receptor binding domain using visualization of the interfacial electrostatic complementarity
T Ishikawa, H Ozono, K Akisawa… - The Journal of …, 2021 - ACS Publications
Visualization of the interfacial electrostatic complementarity (VIINEC) is a recently developed
method for analyzing protein–protein interactions using electrostatic potential (ESP) …
method for analyzing protein–protein interactions using electrostatic potential (ESP) …
SMMPPI: a machine learning-based approach for prediction of modulators of protein–protein interactions and its application for identification of novel inhibitors for …
Small molecule modulators of protein–protein interactions (PPIs) are being pursued as
novel anticancer, antiviral and antimicrobial drug candidates. We have utilized a large data …
novel anticancer, antiviral and antimicrobial drug candidates. We have utilized a large data …