Results 41 to 50 of about 159,394 (268)
Virtual Affinity Fingerprints for Target Fishing: A New Application of Drug Profile Matching [PDF]
, 2013 We recently introduced Drug Profile Matching (DPM), a novel virtual affinity fingerprinting bioactivity prediction method. DPM is based on the docking profiles of ca.
Czobor, P. +6 more
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Computational structure‐based drug design: Predicting target flexibility [PDF]
, 2018 The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X. +4 more
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Scientific Reports, 2022 Drug-target interaction (DTI) prediction plays a crucial role in drug repositioning and virtual drug screening. Most DTI prediction methods cast the problem as a binary classification task to predict if interactions exist or as a regression task to ...
Maha A. Thafar +5 more
doaj +1 more source
Hot-spot analysis for drug discovery targeting protein-protein interactions [PDF]
, 2018 Introduction: Protein-protein interactions are important for biological processes and pathological situations, and are attractive targets for drug discovery. However, rational drug design targeting protein-protein interactions is still highly challenging.
Fernández-Recio, Juan, Rosell, Mireia
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ChemBoost: A chemical language based approach for protein-ligand binding affinity prediction
, 2020 Identification of high affinity drug-target interactions is a major research question in drug discovery. Proteins are generally represented by their structures or sequences.
Ozkirimli, Elif +3 more
core +1 more source
Structural Prediction of Protein–Protein Interactions by Docking: Application to Biomedical Problems [PDF]
, 2018 A huge amount of genetic information is available thanks to the recent advances in sequencing technologies and the larger computational capabilities, but the interpretation of such genetic data at phenotypic level remains elusive.
Barradas-Bautista, Didier +3 more
core +2 more sources
Multilevel Attention Models for Drug Target Binding Affinity Prediction [PDF]
Neural Processing Letters, 2021 Drug-Target Binding Affinity (DTBA) prediction is one class of Drug-Target Interaction problem (DTI), where the focus is to predict the binding strength of a drug-target pair. Several machine learning approaches have been developed for this purpose. However, almost all rely on the use of increasingly sophisticated inputs to improve the obtained results
openaire +1 more source
In silico prediction of mutant HIV-1 proteases cleaving a target sequence [PDF]
, 2014 HIV-1 protease represents an appealing system for directed enzyme re-design, since it has various different endogenous targets, a relatively simple structure and it is well studied.
De Vico, Luca +3 more
core +7 more sources
Biomolecules, 2021 The binding affinity of small molecules to receptor proteins is essential to drug discovery and drug repositioning. Chemical methods are often time-consuming and costly, and models for calculating the binding affinity are imperative.
Xun Wang +4 more
doaj +1 more source
Enhanced information cross-attention fusion for drug–target binding affinity prediction [PDF]
PeerJ Computer ScienceBackground The rapid development of artificial intelligence has permeated many fields, with its application in drug discovery becoming increasingly mature.
Ailu Fei +5 more
doaj +2 more sources