Gout is a common inflammatory arthritis associated with various comorbidities, such as cardiovascular disease and metabolic syndrome. Xanthine oxidase inhibitors (XOIs) have emerged as effective substances to control gout. Much attention has been giv...
Journal of chemical information and modeling
Oct 26, 2020
Artificial intelligence and multiobjective optimization represent promising solutions to bridge chemical and biological landscapes by addressing the automated design of compounds as a result of a humanlike creative process. In the present study, we ...
Journal of chemical information and modeling
Sep 28, 2020
drug design actively seeks to use sets of chemical rules for the fast and efficient identification of structurally new chemotypes with the desired set of biological properties. Fragment-based design tools have been successfully applied in the disco...
Pakistan journal of pharmaceutical sciences
Sep 1, 2020
Medicinal plants are long been used for pharmaceutical and cosmetic industry. Among medicinal plants, Polygonum amplexicaule of family polygonaceae has traditional use in medicines and skin care. P. amplexicaule belongs to genus Polygonum that contai...
Rare neglected diseases may be neglected but are hardly rare, affecting hundreds of millions of people around the world. Here, we present a hit identification approach using AtomNet, the world's first deep convolutional neural network for structure-b...
Journal of computer-aided molecular design
Feb 1, 2020
Drug Design Data Resource (D3R) Grand Challenge 4 (GC4) offered a unique opportunity for designing and testing novel methodology for accurate docking and affinity prediction of ligands in an open and blinded manner. We participated in the beta-secret...
Our previous work showed that lateral fluid percussion injury to the sensorimotor cortex (SMC) of anesthetized rats increased neuronal synaptic hyperexcitability in layer 5 (L5) neurons in ex vivo brain slices 10 days postinjury. Furthermore, endocan...
We have developed a deep generative model, generative tensorial reinforcement learning (GENTRL), for de novo small-molecule design. GENTRL optimizes synthetic feasibility, novelty, and biological activity. We used GENTRL to discover potent inhibitors...
Journal of chemical information and modeling
Aug 26, 2019
Molecular dynamics simulations provide valuable insights into the behavior of molecular systems. Extending the recent trend of using machine learning techniques to predict physicochemical properties from molecular dynamics data, we propose to conside...
GIIA secreted phospholipase A (GIIA sPLA ) is a potent target for drug discovery. To distinguish the activity level of the inhibitors of GIIA sPLA , we built 24 classification models by three machine learning algorithms including support vector machi...