Perspectives on current approaches to virtual screening in drug discovery
Introduction For the past two decades, virtual screening (VS) has been an efficient hit finding
approach for drug discovery. Today, billions of commercially accessible compounds are …
approach for drug discovery. Today, billions of commercially accessible compounds are …
Toward physics‐based precision medicine: Exploiting protein dynamics to design new therapeutics and interpret variants
The goal of precision medicine is to utilize our knowledge of the molecular causes of
disease to better diagnose and treat patients. However, there is a substantial mismatch …
disease to better diagnose and treat patients. However, there is a substantial mismatch …
Automated adaptive absolute binding free energy calculations
Alchemical absolute binding free energy (ABFE) calculations have substantial potential in
drug discovery, but are often prohibitively computationally expensive. To unlock their …
drug discovery, but are often prohibitively computationally expensive. To unlock their …
Comparison of receptor–ligand restraint schemes for alchemical absolute binding free energy calculations
Alchemical absolute binding free energy calculations are of increasing interest in drug
discovery. These calculations require restraints between the receptor and ligand to restrict …
discovery. These calculations require restraints between the receptor and ligand to restrict …
An algorithmic framework for synthetic cost-aware decision making in molecular design
Small molecules exhibiting desirable property profiles are often discovered through an
iterative process of designing, synthesizing and testing sets of molecules. The selection of …
iterative process of designing, synthesizing and testing sets of molecules. The selection of …
Comparative Binding Ability of Human Monoclonal Antibodies against Omicron Variants of SARS-CoV-2: An In Silico Investigation
Mutation (s) in the spike protein is the major characteristic trait of newly emerged SARS-CoV-
2 variants such as Alpha (B. 1.1. 7), Beta (B. 1.351), Gamma (P. 1), Delta (B. 1.617. 2), and …
2 variants such as Alpha (B. 1.1. 7), Beta (B. 1.351), Gamma (P. 1), Delta (B. 1.617. 2), and …
Cheminformatics-based study identifies potential ebola VP40 inhibitors
The Ebola virus (EBOV) is still highly infectious and causes severe hemorrhagic fevers in
primates. However, there are no regulatorily approved drugs against the Ebola virus disease …
primates. However, there are no regulatorily approved drugs against the Ebola virus disease …
Computer-aided drug design and synthesis of rhenium clotrimazole antimicrobial agents
In the context of the global health issue caused by the growing occurrence of antimicrobial
resistance (AMR), the need for novel antimicrobial agents is becoming alarming. Inorganic …
resistance (AMR), the need for novel antimicrobial agents is becoming alarming. Inorganic …
Virtual screening of a marine natural product database for in silico identification of a potential acetylcholinesterase inhibitor
Alzheimer's disease is characterized by amyloid-beta aggregation and neurofibrillary
tangles. Acetylcholinesterase (AChE) hydrolyses acetylcholine and induces amyloid-beta …
tangles. Acetylcholinesterase (AChE) hydrolyses acetylcholine and induces amyloid-beta …
Imidazole-4-N-acetamide Derivatives as a Novel Scaffold for Selective Targeting of Cyclin Dependent Kinases
Simple Summary General toxicity for the organism is a major drawback of anticancer drugs.
Development of new generation chemotherapeutics requires the knowledge about …
Development of new generation chemotherapeutics requires the knowledge about …