Development of Quantitative Structure-Activity Relationships and Computer-Aided Drug Design

Recent Applications of Quantitative Structure-Activity Relationships in Drug Design

One of the most important challenges that face medicinal chemists today is the design of new drugs with improved properties and diminished side-effects for treating human disease such as AIDS and others. Medicinal chemists began the process by taking a lead structure and then finding analogs exhibiting the preferred biological activities. Next, they used their experience and chemical insight to...

Advancing Quantitative Structure Activity Relationship Strategies in Ligand-based Computer-aided Drug Design

Medications Development: Drug Discovery, Databases, and Computer-Aided Drug Design

Classifications and Properties of Materials for Chairside Computer-Aided Design/Computer-Aided Manufacturing Dentistry: A Review

Background and Aim: Chairside computer-aided design/computer-aided manufacturing (CAD/CAM) systems have become considerably more accurate, reliable, efficient, fast, and prevalent since 1985 when CEREC was introduced. The inceptive restorative material option for chairside CAD/CAM restorations was limited to ceramic blocks. Today, restorative material options have been multiplied and include me...

Computer-Aided Drug Design of Falcipain Inhibitors: Virtual Screening, Structure-Activity Relationships, Hydration Site Thermodynamics, and Reactivity Analysis

Falcipains (FPs) are hemoglobinases of Plasmodium falciparum that are validated targets for the development of antimalarial chemotherapy. A combined ligand- and structure-based virtual screening of commercial databases was performed to identify structural analogs of virtual screening hits previously discovered in our laboratory. A total of 28 low micromolar inhibitors of FP-2 and FP-3 were iden...