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Bulent Kiziltan

dblp:332/5239 · also Bülent Kiziltan · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2022
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%
Artificial intelligence
1 paper
Graph learning · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Machine learning › Graph learning › graph analytics
graph-based ranking
0.612022
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery · NeurIPS 2022
Bioinformatics and computational biology › drug discovery
computational drug discovery
0.612022
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery · NeurIPS 2022
Bioinformatics and computational biology › drug discovery
virtual screening
0.612022
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery · NeurIPS 2022

Methods — techniques the papers use, named apart from their topics

triplet network · 1.1multiparameter persistence homology · 1.1graph neural network · 1.1
YearPublicationVenuePosition
2022 ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery
abstract
In computer-aided drug discovery (CADD), virtual screening (VS) is used for comparing a library of compounds against known active ligands to identify the drug candidates that are most likely to bind to a molecular target. Most VS methods to date have focused on using canonical compound representations (e.g., SMILES strings, Morgan fingerprints) or generating alternative fingerprints of the compounds by training progressively more complex variational autoencoders (VAEs) and graph neural networks (GNNs). Although VAEs and GNNs led to significant improvements in VS performance, these methods suffer from reduced performance when scaling to large virtual compound datasets. The performance of these methods has shown only incremental improvements in the past few years. To address this problem, we developed a novel method using multiparameter persistence (MP) homology that produces topological fingerprints of the compounds as multidimensional vectors. Our primary contribution is framing the VS process as a new topology-based graph ranking problem by partitioning a compound into chemical substructures informed by the periodic properties of its atoms and extracting their persistent homology features at multiple resolution levels. We show that the margin loss fine-tuning of pretrained Triplet networks attains highly competitive results in differentiating between compounds in the embedding space and ranking their likelihood of becoming effective drug candidates. We further establish theoretical guarantees for the stability properties of our proposed MP signatures, and demonstrate that our models, enhanced by the MP signatures, outperform state-of-the-art methods on benchmark datasets by a wide and highly statistically significant margin (e.g., 93\% gain for Cleves-Jain and 54\% gain for DUD-E Diverse dataset).
Andac Demir, Baris Coskunuzer, Yulia R. Gel, Ignacio Segovia-Dominguez, Bulent Kiziltan
NeurIPS6