Deep2Lead: A distributed deep learning application for small molecule lead optimization
Lead optimization is a key step in drug discovery to produce potent and selective compounds. Historically, in silico screening and structure-based small molecule designing facilitated the processes. Although the recent application of deep learning to drug discovery piloted the possibility of their in silico application lead optimization steps, the real-world application is lacking due to the tool availability. Here, we developed a single user interface application, called Deep2Lead. Our web-based application integrates VAE and DeepPurpose DTI and allows a user to quickly perform a lead optimization task with no prior programming experience.
Code (0)
등록된 구현이 없습니다.
Tasks
Drug DiscoverySimilar Papers 제목 키워드 기반
Output Based Adaptive Distributed Output Observer for Leader-follower Multiagent Systems
The adaptive distributed observer approach has been an effective tool for synthesizing a distributed control law for solving various control problems of leader-follower multiagent systems. However, the existing adaptive …
Constant Size Molecular Descriptors For Use With Machine Learning
A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by moni…
BIG-bench Machine LearningSMDD-Bench: Can LLMs Solve Real-World Small Molecule Drug Design Tasks?
LLM agents have incredible potential for scientific discovery applications. However, the performance of LLM agents on real-world, small molecule drug design (SMDD) tasks across diverse chemistries and targets is unclear.…
Question AnsweringTargeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release
Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-C…
BIG-bench Machine LearningGluing GAP to RAS Mutants: A New Approach to an Old Problem in Cancer Drug Development
Mutated genes may lead to cancer development in numerous tissues. While more than 600 cancer-causing genes are known today, some of the most widespread mutations are connected to the RAS gene: RAS mutations are found in …
Specificity