Thermodynamics guided lead discovery and optimization.

Simulation-Guided DNA Probe Design for Consistently Ultraspecific Hybridization

Hybridization of complementary sequences is one of the central tenets of nucleic acid chemistry; however, the unintended binding of closely related sequences limits the accuracy of hybridization-based approaches to analysing nucleic acids. Thermodynamics-guided probe design and empirical optimization of the reaction conditions have been used to enable the discrimination of single-nucleotide var...

Biosorption of cobalt (II) by Inta ct and Chemically Modified Brown Algae: Optimization Using Resp onse Surface Methodology and Equilibrium, Dynamics and Thermodynamics Studies

An Injection Rate Optimization in a Water Flooding Case Study with an Adaptive Simulated Annealing Techniques

This paper introduces an effective production optimization and a water injection allocation method for oil reservoirs with water injection. In this method, a two-stage adaptive simulated annealing (ASA) is used. A coarse-grid model is made based on average horizon permeability at the beginning iterations of the optimization to search quickly. In the second stage, the fine-grid model is used to ...

What is the most important approach in current drug discovery: doing the right things or doing things right?

Doing the right things or doing things right: what is the most important focus for current drug discovery to secure delivery of new drugs of sustainable value to patients, healthcare professionals and healthcare providers? Some of the challenges faced today in drug discovery are addressed here: the relationship between R&D speed, cost and quality; how selection of performance metrics can affect...

Fragment growing induces conformational changes in acetylcholine-binding protein: a structural and thermodynamic analysis.

Optimization of fragment hits toward high-affinity lead compounds is a crucial aspect of fragment-based drug discovery (FBDD). In the current study, we have successfully optimized a fragment by growing into a ligand-inducible subpocket of the binding site of acetylcholine-binding protein (AChBP). This protein is a soluble homologue of the ligand binding domain (LBD) of Cys-loop receptors. The f...