Scaffold Hopping and Fragment Replacement
At our company, scaffold hopping and fragment replacement represent indispensable strategies within our LBDD toolkit. These techniques serve as catalysts for innovation, enabling the generation of novel intellectual property and the replacement of structural elements associated with undesirable properties. By exploring alternative core frameworks while retaining the desired biological activity, scaffold hopping facilitates the discovery of promising drug candidates with improved therapeutic profiles.
Pharmacophore Modeling Strategies
Pharmacophore modeling stands as a linchpin in our LBDD approach, facilitating the rapid identification of potential drug candidates in the absence of target structural information. Our company employs a multifaceted strategy, encompassing drug target selection, database preparation, and pharmacophore model generation. Through meticulous computational analysis, we elucidate the essential features required for specific biological activities, enabling swift screening of millions of compounds to identify potential lead molecules.
Quantitative Structure-Activity Relationship (QSAR) Analysis
Quantitative Structure-Activity Relationship (QSAR) analysis lies at the heart of our LBDD services, providing invaluable insights into the intricate interplay between molecular structure and biological activity. Our company employs advanced QSAR techniques such as Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Index Analysis (CoMSIA) to unravel the complexities of SAR. By leveraging multidimensional QSAR models, we offer nuanced insights into local changes within the binding site, empowering researchers to optimize drug candidates with precision and efficacy.
Conformational Analysis
Conformational analysis serves as a cornerstone in our LBDD approach, offering crucial insights into compound flexibility and optimal bioactive conformations. Through quantum mechanics-based structural optimization and molecular dynamics-based conformation analysis, our company predicts stable conformations with unparalleled accuracy. By elucidating the intricate binding modes between compounds and targets, we empower researchers to design bespoke drug candidates tailored to specific therapeutic needs.
