Artificial intelligence in cancer target identification and drug discovery
Artificial intelligence is an advanced method to identify novel anticancer targets and discover
novel drugs from biology networks because the networks can effectively preserve and …
novel drugs from biology networks because the networks can effectively preserve and …
In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery
LR de Souza Neto, JT Moreira-Filho, BJ Neves… - Frontiers in …, 2020 - frontiersin.org
Fragment-based drug (or lead) discovery (FBDD or FBLD) has developed in the last two
decades to become a successful key technology in the pharmaceutical industry for early …
decades to become a successful key technology in the pharmaceutical industry for early …
Cryptic binding sites on proteins: definition, detection, and druggability
Highlights•Many proteins have cryptic binding sites that are not detectable in ligand-free
structures.•Cryptic sites can provide druggable targets and have recently received growing …
structures.•Cryptic sites can provide druggable targets and have recently received growing …
Targeting breast cancer resistance protein (BCRP/ABCG2): Functional inhibitors and expression modulators
IF Zattoni, LC Delabio, J de Paula Dutra, DH Kita… - European journal of …, 2022 - Elsevier
The primary source of failure of cancer therapies is multidrug resistance (MDR), which can
be caused by different mechanisms, including the overexpression of ABC transporters in …
be caused by different mechanisms, including the overexpression of ABC transporters in …
DrugnomeAI is an ensemble machine-learning framework for predicting druggability of candidate drug targets
The druggability of targets is a crucial consideration in drug target selection. Here, we adopt
a stochastic semi-supervised ML framework to develop DrugnomeAI, which estimates the …
a stochastic semi-supervised ML framework to develop DrugnomeAI, which estimates the …
Taking aim at the undruggable
N Coleman, J Rodon - … Society of Clinical Oncology Educational Book, 2021 - ascopubs.org
The term “undruggable” is used to describe a protein that is not pharmacologically capable
of being targeted; recently, however, substantial efforts have been made to turn these …
of being targeted; recently, however, substantial efforts have been made to turn these …
Identification of Putative Vaccine and Drug Targets against the Methicillin-Resistant Staphylococcus aureus by Reverse Vaccinology and Subtractive Genomics …
Methicillin-resistant Staphylococcus aureus (MRSA) is an opportunistic pathogen and
responsible for causing life-threatening infections. The emergence of hypervirulent and …
responsible for causing life-threatening infections. The emergence of hypervirulent and …
Estimating the similarity between protein pockets
With the exponential increase in publicly available protein structures, the comparison of
protein binding sites naturally emerged as a scientific topic to explain observations or …
protein binding sites naturally emerged as a scientific topic to explain observations or …
Targeted Covalent Modification Strategies for Drugging the Undruggable Targets
T Tamura, M Kawano, I Hamachi - Chemical Reviews, 2025 - ACS Publications
The term “undruggable” refers to proteins or other biological targets that have been
historically challenging to target with conventional drugs or therapeutic strategies because …
historically challenging to target with conventional drugs or therapeutic strategies because …
Approaches to target tractability assessment–a practical perspective
The assessment of the suitability of novel targets to intervention by different modalities, eg
small molecules or antibodies, is increasingly seen as important in helping to select the most …
small molecules or antibodies, is increasingly seen as important in helping to select the most …