65,408 research outputs found
Herb Target Prediction Based on Representation Learning of Symptom related Heterogeneous Network.
Traditional Chinese Medicine (TCM) has received increasing attention as a complementary approach or alternative to modern medicine. However, experimental methods for identifying novel targets of TCM herbs heavily relied on the current available herb-compound-target relationships. In this work, we present an Herb-Target Interaction Network (HTINet) approach, a novel network integration pipeline for herb-target prediction mainly relying on the symptom related associations. HTINet focuses on capturing the low-dimensional feature vectors for both herbs and proteins by network embedding, which incorporate the topological properties of nodes across multi-layered heterogeneous network, and then performs supervised learning based on these low-dimensional feature representations. HTINet obtains performance improvement over a well-established random walk based herb-target prediction method. Furthermore, we have manually validated several predicted herb-target interactions from independent literatures. These results indicate that HTINet can be used to integrate heterogeneous information to predict novel herb-target interactions
An Evolutionary Approach to Drug-Design Using Quantam Binary Particle Swarm Optimization Algorithm
The present work provides a new approach to evolve ligand structures which
represent possible drug to be docked to the active site of the target protein.
The structure is represented as a tree where each non-empty node represents a
functional group. It is assumed that the active site configuration of the
target protein is known with position of the essential residues. In this paper
the interaction energy of the ligands with the protein target is minimized.
Moreover, the size of the tree is difficult to obtain and it will be different
for different active sites. To overcome the difficulty, a variable tree size
configuration is used for designing ligands. The optimization is done using a
quantum discrete PSO. The result using fixed length and variable length
configuration are compared.Comment: 4 pages, 6 figures (Published in IEEE SCEECS 2012). arXiv admin note:
substantial text overlap with arXiv:1205.641
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