Abstract:
The typical drug development process involves multiple stages, including target identification,
target validation, lead discovery, lead optimizations, ADMET evaluation,
and several phases of clinical trials leading to registration [27]. This standard flow
usually spans around 17 years, with the chances of successful drug registration being
only 1 out of 5000 [26].
To facilitate in-silico studies, various tools like RDKit [28], Open Babel [29],
SWISS-MODEL [32], and AutoDock Vina [30] have been developed. However, the
decentralized development of many frameworks has given rise to challenges like version
conflicts, platform dependencies, complex installations, and scattered knowledge.
This makes it difficult and time-consuming for new researchers to get onboarded in the
domain, often requiring several weeks or even half a year to study existing frameworks
and workflows.
My framework, DDBox, aims to address these issues by consolidating the most
popular tools into a single platform. By doing so, it not only simplifies in-silico
studies but also contributes to knowledge sharing in the in-silico drug design field.