GIGO. Not all available information that will be fed into the machine learning system will be accurate and correct. Curation will be essential, but it is extremely laborious. Plus, it is not always known whether a particular result is correct and should be included in the training set, so curation would not help.
Quantitative data collected by different methods and by different labs can be difficult to compare. For example, the common measure of inhibitor potency, the IC50, depends on various factors, such as the substrate identity and concentration, which may not be standardized between labs.
There may not be enough high-quality data available to train the AI adequately, especially when the subject matter is relatively new or not widely studied. Large data sets held by companies are proprietary, so unavailable. Data in patents and patent applications are often deliberately obscured (for example, by binning into broad categories of compound potency, instead of giving specific numbers).
Machine learning programs are black boxes. The internal parameters that determine the outcome are usually unknown. They can focus on irrelevant details that lead to incorrect or biased outcomes, but these problems can be difficult to identify.
Utilizing artificial intelligence (AI) and machine learning (ML) in drug discovery and development processes presents numerous potential benefits are Accelerated Drug Discovery, Target Identification, Drug Repurposing, Optimized Clinical Trials, Personalized Medicine and challenges are Data Quality and Quantity, Interpretability, Regulatory Hurdles, Validation and Reproducibility etc.
Obviously great benefit to mankind for collecting and pattern matching vast amounts of data. however, the most critical issue that few seem to really understand is that to get to real value and change we must incorporate more Context based content and dependencies into data collected almoat always without it.
Utilizing AI and machine learning in drug discovery and development offers several benefits, such as:
Speed: AI can analyze vast amounts of data much faster than humans, accelerating the drug discovery process.
Efficiency: Machine learning algorithms can predict which drug candidates are most likely to succeed, saving time and resources.
Cost-effectiveness: By streamlining the drug development process, AI can reduce costs associated with traditional trial-and-error methods.
Personalized medicine: AI can analyze patient data to identify subpopulations likely to respond positively to a particular drug, enabling personalized treatment plans.
However, there are also challenges to consider:
Data quality: AI relies on high-quality data, but healthcare data can be messy and incomplete, leading to biased or inaccurate results.
Regulatory concerns: Regulators must ensure that AI-generated findings meet safety and efficacy standards, which can be challenging due to the complexity of machine learning algorithms.
Interpretability: Some AI models, like deep learning, are often seen as "black boxes," making it difficult to understand how they arrive at their conclusions, which can be a hurdle in gaining trust from stakeholders.
Ethical considerations: AI can exacerbate existing biases in healthcare if not properly addressed, potentially leading to unequal access to treatments or reinforcing stereotypes.